N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide

C21H37N3O — CID 18736011

IUPACN-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide
SMILESCCCCc1cncnc1N(C(=O)CC(C)(C)C)C(CCC)CCC
InChIInChI=1S/C21H37N3O/c1-7-10-13-17-15-22-16-23-20(17)24(18(11-8-2)12-9-3)19(25)14-21(4,5)6/h15-16,18H,7-14H2,1-6H3
InChIKeyXOOMBKZPGAUHNX-UHFFFAOYSA-N
MW347.55 g/mol
LogP5.56
Rot. Bonds10

About N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide

N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide (PubChem CID 18736011) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide
PubChem CID18736011
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC NameN-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide
SMILESCCCCc1cncnc1N(C(=O)CC(C)(C)C)C(CCC)CCC
InChIInChI=1S/C21H37N3O/c1-7-10-13-17-15-22-16-23-20(17)24(18(11-8-2)12-9-3)19(25)14-21(4,5)6/h15-16,18H,7-14H2,1-6H3
InChIKeyXOOMBKZPGAUHNX-UHFFFAOYSA-N
XLogP5.56
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-heptan-4-yl-3,3-dimethyl-N-(5-propylpyrimidin-4-yl)butanamide
CID 18735515
N-(5-butylpyrimidin-4-yl)-N-propylpropanamide
CID 142122185
N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-4-yl-3,3-dimethylbutanamide
CID 18735981
N-heptan-4-yl-3,3-dimethyl-N-nonan-5-ylbutanamide
CID 18735616
N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide
CID 18735943
1-pyrimidin-5-ylhexan-1-ol
CID 15889672
N-(5-butylpyrimidin-2-yl)-N-heptan-2-ylbutanamide
CID 71107508
N-(5-butylpyrimidin-2-yl)-N-heptan-2-ylpropanamide;ethane
CID 142120271
1-pyrimidin-5-yltridecan-1-ol
CID 102924013
1-pyrimidin-5-ylheptan-1-ol
CID 63901616
1-(4-butylpyrimidin-5-yl)ethanone
CID 134232380
5-(ethylaminomethyl)-N-methyl-N-pentan-2-ylpyrimidin-4-amine
CID 114216039

Frequently Asked Questions

What is the IUPAC name of N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide?
The IUPAC name of N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide (CID 18736011) is N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide.
What is the SMILES notation for N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide?
The canonical SMILES for N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide is CCCCc1cncnc1N(C(=O)CC(C)(C)C)C(CCC)CCC.
What is the InChIKey of N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide?
The InChIKey is XOOMBKZPGAUHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O/c1-7-10-13-17-15-22-16-23-20(17)24(18(11-8-2)12-9-3)19(25)14-21(4,5)6/h15-16,18H,7-14H2,1-6H3.
What are the key properties of N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide?
N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide has a molecular weight of 347.55 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylpyrimidin-4-yl)-N-heptan-4-yl-3,3-dimethylbutanamide is sourced from PubChem (CID 18736011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).