N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

C14H21N5O2S — CID 56744008

IUPACN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N[C@H]2C[C@H]3CN(C)CCN3C2)c(=O)[nH]1
InChIInChI=1S/C14H21N5O2S/c1-18-3-4-19-7-9(5-10(19)8-18)16-12(20)11-6-15-14(22-2)17-13(11)21/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,20)(H,15,17,21)/t9-,10-/m0/s1
InChIKeyNFUUHUWWECTZJQ-UWVGGRQHSA-N
MW323.42 g/mol
LogP-0.39
Rot. Bonds3

About N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 56744008) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID56744008
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N[C@H]2C[C@H]3CN(C)CCN3C2)c(=O)[nH]1
InChIInChI=1S/C14H21N5O2S/c1-18-3-4-19-7-9(5-10(19)8-18)16-12(20)11-6-15-14(22-2)17-13(11)21/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,20)(H,15,17,21)/t9-,10-/m0/s1
InChIKeyNFUUHUWWECTZJQ-UWVGGRQHSA-N
XLogP-0.39
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 56744008) is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is CSc1ncc(C(=O)N[C@H]2C[C@H]3CN(C)CCN3C2)c(=O)[nH]1.
What is the InChIKey of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is NFUUHUWWECTZJQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-18-3-4-19-7-9(5-10(19)8-18)16-12(20)11-6-15-14(22-2)17-13(11)21/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,20)(H,15,17,21)/t9-,10-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 323.42 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 56744008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).