1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

C19H22N4OS — CID 121362424

IUPAC1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccccc2CNCC2CCC2)c2cc[nH]c12
InChIInChI=1S/C19H22N4OS/c24-18-17-16(8-9-21-17)23(19(25)22-18)12-15-7-2-1-6-14(15)11-20-10-13-4-3-5-13/h1-2,6-9,13,20-21H,3-5,10-12H2,(H,22,24,25)
InChIKeyPVUWJFQCPJQRNY-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.33
Rot. Bonds6

About 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 121362424) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID121362424
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccccc2CNCC2CCC2)c2cc[nH]c12
InChIInChI=1S/C19H22N4OS/c24-18-17-16(8-9-21-17)23(19(25)22-18)12-15-7-2-1-6-14(15)11-20-10-13-4-3-5-13/h1-2,6-9,13,20-21H,3-5,10-12H2,(H,22,24,25)
InChIKeyPVUWJFQCPJQRNY-UHFFFAOYSA-N
XLogP3.33
TPSA65.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 121362424) is 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccccc2CNCC2CCC2)c2cc[nH]c12.
What is the InChIKey of 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is PVUWJFQCPJQRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c24-18-17-16(8-9-21-17)23(19(25)22-18)12-15-7-2-1-6-14(15)11-20-10-13-4-3-5-13/h1-2,6-9,13,20-21H,3-5,10-12H2,(H,22,24,25).
What are the key properties of 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 354.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 121362424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).