(2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile

C19H27N5O2S — CID 7972007

IUPAC(2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile
SMILESCCCCCCc1nc(S[C@@H](C)C#N)c2c(=O)n(C)c(=O)n(CCC)c2n1
InChIInChI=1S/C19H27N5O2S/c1-5-7-8-9-10-14-21-16-15(17(22-14)27-13(3)12-20)18(25)23(4)19(26)24(16)11-6-2/h13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyCSSOVHIEXLSBMO-ZDUSSCGKSA-N
MW389.53 g/mol
LogP3.03
Rot. Bonds9

About (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile

(2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile (PubChem CID 7972007) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile
PubChem CID7972007
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name(2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile
SMILESCCCCCCc1nc(S[C@@H](C)C#N)c2c(=O)n(C)c(=O)n(CCC)c2n1
InChIInChI=1S/C19H27N5O2S/c1-5-7-8-9-10-14-21-16-15(17(22-14)27-13(3)12-20)18(25)23(4)19(26)24(16)11-6-2/h13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyCSSOVHIEXLSBMO-ZDUSSCGKSA-N
XLogP3.03
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide
CID 7971999
5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24575123
2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24593486
N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 24568174
5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 30833342
3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 39964317
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 42979358
6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile
CID 133391658
2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide
CID 55487575
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40834205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile?
The IUPAC name of (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile (CID 7972007) is (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile is CCCCCCc1nc(S[C@@H](C)C#N)c2c(=O)n(C)c(=O)n(CCC)c2n1.
What is the InChIKey of (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile?
The InChIKey is CSSOVHIEXLSBMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-5-7-8-9-10-14-21-16-15(17(22-14)27-13(3)12-20)18(25)23(4)19(26)24(16)11-6-2/h13H,5-11H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile?
(2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile has a molecular weight of 389.53 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile is sourced from PubChem (CID 7972007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).