2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine

C34H59N3 — CID 154946377

IUPAC2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine
SMILESCCCCCCCC(C)(CCCC)c1nc(C(C)(CCCCCC)CCCCCC)c2ncccc2n1
InChIInChI=1S/C34H59N3/c1-7-11-15-18-21-27-34(6,24-14-10-4)32-36-29-23-22-28-35-30(29)31(37-32)33(5,25-19-16-12-8-2)26-20-17-13-9-3/h22-23,28H,7-21,24-27H2,1-6H3
InChIKeyAJMIFZIAMNPBEO-UHFFFAOYSA-N
MW509.87 g/mol
LogP11.03
Rot. Bonds21

About 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine

2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine (PubChem CID 154946377) has the molecular formula C34H59N3 and a molecular weight of 509.87 g/mol. Its IUPAC name is 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine
PubChem CID154946377
Molecular FormulaC34H59N3
Molecular Weight509.87 g/mol
Exact Mass509.47
IUPAC Name2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine
SMILESCCCCCCCC(C)(CCCC)c1nc(C(C)(CCCCCC)CCCCCC)c2ncccc2n1
InChIInChI=1S/C34H59N3/c1-7-11-15-18-21-27-34(6,24-14-10-4)32-36-29-23-22-28-35-30(29)31(37-32)33(5,25-19-16-12-8-2)26-20-17-13-9-3/h22-23,28H,7-21,24-27H2,1-6H3
InChIKeyAJMIFZIAMNPBEO-UHFFFAOYSA-N
XLogP11.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-(5-methylundecan-5-yl)pyridine
CID 155261820
2-fluoro-3-(5-methylundecan-5-yl)pyridine
CID 139342335
2-(2-methylnonan-2-yl)-8-(5-methylundecan-5-yl)quinoxaline
CID 134415178
5-ethyl-4-methyl-2-(5-methyldodecan-5-yl)pyrimidine
CID 139524806
4-N-(3-methylheptan-3-yl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 122598680
4-(5-methylundecan-5-yl)pyridine
CID 146178387
(2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid
CID 155182983
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
4-N-(1-amino-2-methylhexan-2-yl)-1,5-naphthyridine-2,4-diamine
CID 171782266
(3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol
CID 122585247
2-(5-methylundecan-5-yl)-1,3-oxazole
CID 146378601
2-heptyl-1,10-phenanthroline
CID 150280165

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine?
The IUPAC name of 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine (CID 154946377) is 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine.
What is the SMILES notation for 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine?
The canonical SMILES for 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine is CCCCCCCC(C)(CCCC)c1nc(C(C)(CCCCCC)CCCCCC)c2ncccc2n1.
What is the InChIKey of 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine?
The InChIKey is AJMIFZIAMNPBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3/c1-7-11-15-18-21-27-34(6,24-14-10-4)32-36-29-23-22-28-35-30(29)31(37-32)33(5,25-19-16-12-8-2)26-20-17-13-9-3/h22-23,28H,7-21,24-27H2,1-6H3.
What are the key properties of 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine?
2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine has a molecular weight of 509.87 g/mol, XLogP of 11.03, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyldodecan-5-yl)-4-(7-methyltridecan-7-yl)pyrido[3,2-d]pyrimidine is sourced from PubChem (CID 154946377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).