methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene

C23H29F3N6O3S — CID 144966061

IUPACmethyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene
SMILESCCCCNS(=O)NC1CC2=C(C(=O)OC)CN=C(c3nccn3C)N2C1.Fc1cccc(F)c1F
InChIInChI=1S/C17H26N6O3S.C6H3F3/c1-4-5-6-20-27(25)21-12-9-14-13(17(24)26-3)10-19-16(23(14)11-12)15-18-7-8-22(15)2;7-4-2-1-3-5(8)6(4)9/h7-8,12,20-21H,4-6,9-11H2,1-3H3;1-3H
InChIKeyROULNHGAKICAOS-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.34
Rot. Bonds8

About methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene

methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene (PubChem CID 144966061) has the molecular formula C23H29F3N6O3S and a molecular weight of 526.59 g/mol. Its IUPAC name is methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene.

Molecular Properties

Compound Namemethyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene
PubChem CID144966061
Molecular FormulaC23H29F3N6O3S
Molecular Weight526.59 g/mol
Exact Mass526.20
IUPAC Namemethyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene
SMILESCCCCNS(=O)NC1CC2=C(C(=O)OC)CN=C(c3nccn3C)N2C1.Fc1cccc(F)c1F
InChIInChI=1S/C17H26N6O3S.C6H3F3/c1-4-5-6-20-27(25)21-12-9-14-13(17(24)26-3)10-19-16(23(14)11-12)15-18-7-8-22(15)2;7-4-2-1-3-5(8)6(4)9/h7-8,12,20-21H,4-6,9-11H2,1-3H3;1-3H
InChIKeyROULNHGAKICAOS-UHFFFAOYSA-N
XLogP2.34
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene?
The IUPAC name of methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene (CID 144966061) is methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene.
What is the SMILES notation for methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene?
The canonical SMILES for methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene is CCCCNS(=O)NC1CC2=C(C(=O)OC)CN=C(c3nccn3C)N2C1.Fc1cccc(F)c1F.
What is the InChIKey of methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene?
The InChIKey is ROULNHGAKICAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3S.C6H3F3/c1-4-5-6-20-27(25)21-12-9-14-13(17(24)26-3)10-19-16(23(14)11-12)15-18-7-8-22(15)2;7-4-2-1-3-5(8)6(4)9/h7-8,12,20-21H,4-6,9-11H2,1-3H3;1-3H.
What are the key properties of methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene?
methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene has a molecular weight of 526.59 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(butylsulfinamoylamino)-1-(1-methylimidazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;1,2,3-trifluorobenzene is sourced from PubChem (CID 144966061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).