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

C17H20N4OS — CID 121362454

IUPAC1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)NCc1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C17H20N4OS/c1-11(2)19-9-12-5-3-4-6-13(12)10-21-14-7-8-18-15(14)16(22)20-17(21)23/h3-8,11,18-19H,9-10H2,1-2H3,(H,20,22,23)
InChIKeyJOVWUUZYWGSGRC-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.93
Rot. Bonds5

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

1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 121362454) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID121362454
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)NCc1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C17H20N4OS/c1-11(2)19-9-12-5-3-4-6-13(12)10-21-14-7-8-18-15(14)16(22)20-17(21)23/h3-8,11,18-19H,9-10H2,1-2H3,(H,20,22,23)
InChIKeyJOVWUUZYWGSGRC-UHFFFAOYSA-N
XLogP2.93
TPSA65.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.93
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-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 121362454) is 1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is CC(C)NCc1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21.
What is the InChIKey of 1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JOVWUUZYWGSGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11(2)19-9-12-5-3-4-6-13(12)10-21-14-7-8-18-15(14)16(22)20-17(21)23/h3-8,11,18-19H,9-10H2,1-2H3,(H,20,22,23).
What are the key properties of 1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 328.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 121362454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).