2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile

C18H21N5O2S — CID 5300859

IUPAC2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc(=O)c2c(n1Cc1ccco1)NCN(C1CCCC1)C2
InChIInChI=1S/C18H21N5O2S/c19-7-9-26-18-21-17(24)15-11-22(13-4-1-2-5-13)12-20-16(15)23(18)10-14-6-3-8-25-14/h3,6,8,13,20H,1-2,4-5,9-12H2
InChIKeyUKKYPCNXHZISKD-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.63
Rot. Bonds5

About 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile

2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 5300859) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID5300859
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc(=O)c2c(n1Cc1ccco1)NCN(C1CCCC1)C2
InChIInChI=1S/C18H21N5O2S/c19-7-9-26-18-21-17(24)15-11-22(13-4-1-2-5-13)12-20-16(15)23(18)10-14-6-3-8-25-14/h3,6,8,13,20H,1-2,4-5,9-12H2
InChIKeyUKKYPCNXHZISKD-UHFFFAOYSA-N
XLogP2.63
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7989372
2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile
CID 17440507
ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203821
3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7804245
3-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7804246
4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 7804222
(2S)-2-[2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine
CID 125142194
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24523646
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579155
3-(furan-2-ylmethyl)-2-(oxan-2-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3392108
2-[2-(furan-2-yl)ethyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929494
methyl 3-(furan-2-ylmethyl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7848874

Frequently Asked Questions

What is the IUPAC name of 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 5300859) is 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile is N#CCSc1nc(=O)c2c(n1Cc1ccco1)NCN(C1CCCC1)C2.
What is the InChIKey of 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is UKKYPCNXHZISKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c19-7-9-26-18-21-17(24)15-11-22(13-4-1-2-5-13)12-20-16(15)23(18)10-14-6-3-8-25-14/h3,6,8,13,20H,1-2,4-5,9-12H2.
What are the key properties of 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 371.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 5300859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).