(7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

C18H24N6O4S — CID 173179640

IUPAC(7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESCS(=O)(=O)NC1=NCCCN1c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1
InChIInChI=1S/C18H24N6O4S/c1-29(27,28)21-16-20-9-3-10-22(16)13-4-6-14(7-5-13)23-12-18(15(19)25)8-2-11-24(18)17(23)26/h4-7H,2-3,8-12H2,1H3,(H2,19,25)(H,20,21)/t18-/m1/s1
InChIKeyCUHNKCMTOJKXBL-GOSISDBHSA-N
MW420.50 g/mol
LogP0.06
Rot. Bonds4

About (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

(7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 173179640) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID173179640
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name(7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESCS(=O)(=O)NC1=NCCCN1c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1
InChIInChI=1S/C18H24N6O4S/c1-29(27,28)21-16-20-9-3-10-22(16)13-4-6-14(7-5-13)23-12-18(15(19)25)8-2-11-24(18)17(23)26/h4-7H,2-3,8-12H2,1H3,(H2,19,25)(H,20,21)/t18-/m1/s1
InChIKeyCUHNKCMTOJKXBL-GOSISDBHSA-N
XLogP0.06
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (CID 173179640) is (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is CS(=O)(=O)NC1=NCCCN1c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1.
What is the InChIKey of (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is CUHNKCMTOJKXBL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-29(27,28)21-16-20-9-3-10-22(16)13-4-6-14(7-5-13)23-12-18(15(19)25)8-2-11-24(18)17(23)26/h4-7H,2-3,8-12H2,1H3,(H2,19,25)(H,20,21)/t18-/m1/s1.
What are the key properties of (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 173179640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).