5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine

C16H27ClN4 — CID 80823869

IUPAC5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Cl)c(N2CCCC(C(C)C)CC2)n1
InChIInChI=1S/C16H27ClN4/c1-4-8-18-16-19-11-14(17)15(20-16)21-9-5-6-13(7-10-21)12(2)3/h11-13H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyKOLKJQBBDLYJMN-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.21
Rot. Bonds5

About 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine

5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine (PubChem CID 80823869) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine
PubChem CID80823869
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Cl)c(N2CCCC(C(C)C)CC2)n1
InChIInChI=1S/C16H27ClN4/c1-4-8-18-16-19-11-14(17)15(20-16)21-9-5-6-13(7-10-21)12(2)3/h11-13H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyKOLKJQBBDLYJMN-UHFFFAOYSA-N
XLogP4.21
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80824205
5-chloro-4-piperidin-1-yl-N-propylpyrimidin-2-amine
CID 80764211
5-chloro-4-(4-methoxypiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80782441
5-chloro-4-(3-methylpyrrolidin-1-yl)-N-propylpyrimidin-2-amine
CID 80797839
1-[5-chloro-2-(propylamino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 80779212
5-chloro-4-(3,4-dimethylpyrrolidin-1-yl)-N-propylpyrimidin-2-amine
CID 80848714
5-chloro-4-(2-ethylpyrrolidin-1-yl)-N-propylpyrimidin-2-amine
CID 80797010
5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylpyrimidin-2-amine
CID 103542000
1-[1-[5-methyl-2-(propylamino)pyrimidin-4-yl]piperidin-4-yl]ethanol
CID 106839871
5-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)-N-propylpyrimidin-2-amine
CID 80833787
5-bromo-4-(2-propan-2-ylpyrrolidin-1-yl)-N-propylpyrimidin-2-amine
CID 80856446
5-chloro-4-(2-ethylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 104692996

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine (CID 80823869) is 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine is CCCNc1ncc(Cl)c(N2CCCC(C(C)C)CC2)n1.
What is the InChIKey of 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine?
The InChIKey is KOLKJQBBDLYJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-4-8-18-16-19-11-14(17)15(20-16)21-9-5-6-13(7-10-21)12(2)3/h11-13H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine?
5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine has a molecular weight of 310.87 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80823869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).