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

C20H23ClFN4O5PS — CID 135159836

IUPACmethyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2C[C@H](NP(=O)(OC)OC)CN2C(c2nccs2)=N[C@H]1C1=C(Cl)C=C(F)CC1
InChIInChI=1S/C20H23ClFN4O5PS/c1-29-20(27)16-15-9-12(25-32(28,30-2)31-3)10-26(15)18(19-23-6-7-33-19)24-17(16)13-5-4-11(22)8-14(13)21/h6-8,12,17H,4-5,9-10H2,1-3H3,(H,25,28)/t12-,17-/m0/s1
InChIKeyLCYXTZKXBKFVCY-SJCJKPOMSA-N
MW516.92 g/mol
LogP3.90
Rot. Bonds7

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

methyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159836) has the molecular formula C20H23ClFN4O5PS and a molecular weight of 516.92 g/mol. Its IUPAC name is methyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-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-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159836
Molecular FormulaC20H23ClFN4O5PS
Molecular Weight516.92 g/mol
Exact Mass516.08
IUPAC Namemethyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2C[C@H](NP(=O)(OC)OC)CN2C(c2nccs2)=N[C@H]1C1=C(Cl)C=C(F)CC1
InChIInChI=1S/C20H23ClFN4O5PS/c1-29-20(27)16-15-9-12(25-32(28,30-2)31-3)10-26(15)18(19-23-6-7-33-19)24-17(16)13-5-4-11(22)8-14(13)21/h6-8,12,17H,4-5,9-10H2,1-3H3,(H,25,28)/t12-,17-/m0/s1
InChIKeyLCYXTZKXBKFVCY-SJCJKPOMSA-N
XLogP3.90
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.92
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-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-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159836) is methyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-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-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-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-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2C[C@H](NP(=O)(OC)OC)CN2C(c2nccs2)=N[C@H]1C1=C(Cl)C=C(F)CC1.
What is the InChIKey of methyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is LCYXTZKXBKFVCY-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H23ClFN4O5PS/c1-29-20(27)16-15-9-12(25-32(28,30-2)31-3)10-26(15)18(19-23-6-7-33-19)24-17(16)13-5-4-11(22)8-14(13)21/h6-8,12,17H,4-5,9-10H2,1-3H3,(H,25,28)/t12-,17-/m0/s1.
What are the key properties of methyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 516.92 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S)-3-(2-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).