1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C17H16N4OS — CID 102410511

IUPAC1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCn1c2c(c(=O)[nH]c1=S)CN(c1ccc3ccccc3c1)CN2
InChIInChI=1S/C17H16N4OS/c1-20-15-14(16(22)19-17(20)23)9-21(10-18-15)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,18H,9-10H2,1H3,(H,19,22,23)
InChIKeyPHJFSHHEXJTCRC-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.99
Rot. Bonds1

About 1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 102410511) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID102410511
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCn1c2c(c(=O)[nH]c1=S)CN(c1ccc3ccccc3c1)CN2
InChIInChI=1S/C17H16N4OS/c1-20-15-14(16(22)19-17(20)23)9-21(10-18-15)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,18H,9-10H2,1H3,(H,19,22,23)
InChIKeyPHJFSHHEXJTCRC-UHFFFAOYSA-N
XLogP2.99
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 102410511) is 1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is Cn1c2c(c(=O)[nH]c1=S)CN(c1ccc3ccccc3c1)CN2.
What is the InChIKey of 1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is PHJFSHHEXJTCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-20-15-14(16(22)19-17(20)23)9-21(10-18-15)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,18H,9-10H2,1H3,(H,19,22,23).
What are the key properties of 1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 324.41 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 102410511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).