methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C20H21ClFN4O3PS — CID 130218739

IUPACmethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOPN[C@H]1CC2=C(C(=O)OC)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C20H21ClFN4O3PS/c1-3-29-30-25-12-9-15-16(20(27)28-2)17(13-5-4-11(22)8-14(13)21)24-18(26(15)10-12)19-23-6-7-31-19/h4-8,12,17,25,30H,3,9-10H2,1-2H3/t12-,17-/m0/s1
InChIKeyDQRIIFIXNZFWAJ-SJCJKPOMSA-N
MW482.91 g/mol
LogP4.07
Rot. Bonds7

About methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 130218739) has the molecular formula C20H21ClFN4O3PS and a molecular weight of 482.91 g/mol. Its IUPAC name is methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID130218739
Molecular FormulaC20H21ClFN4O3PS
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC Namemethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOPN[C@H]1CC2=C(C(=O)OC)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C20H21ClFN4O3PS/c1-3-29-30-25-12-9-15-16(20(27)28-2)17(13-5-4-11(22)8-14(13)21)24-18(26(15)10-12)19-23-6-7-31-19/h4-8,12,17,25,30H,3,9-10H2,1-2H3/t12-,17-/m0/s1
InChIKeyDQRIIFIXNZFWAJ-SJCJKPOMSA-N
XLogP4.07
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl (6S)-6-acetamido-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159648
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(propylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 163871985
methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756489
ethyl (6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoroacetyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209096
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756655
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoro-1-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757216
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756912
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756278
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CID 126756984
[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-ethoxycarbonyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonyl]azanium
CID 144965929
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(3H-pyrrol-2-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 160698202
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756623

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 130218739) is methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOPN[C@H]1CC2=C(C(=O)OC)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.
What is the InChIKey of methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is DQRIIFIXNZFWAJ-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H21ClFN4O3PS/c1-3-29-30-25-12-9-15-16(20(27)28-2)17(13-5-4-11(22)8-14(13)21)24-18(26(15)10-12)19-23-6-7-31-19/h4-8,12,17,25,30H,3,9-10H2,1-2H3/t12-,17-/m0/s1.
What are the key properties of methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 482.91 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 130218739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).