4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine

C21H37N5 — CID 66904014

IUPAC4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
SMILESCCCCCCN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C21H37N5/c1-2-3-4-7-14-25-17-10-11-19(25)18-23-21-22-13-12-20(24-21)26-15-8-5-6-9-16-26/h12-13,19H,2-11,14-18H2,1H3,(H,22,23,24)
InChIKeySJHGEFOFTLMWBV-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.31
Rot. Bonds9

About 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine (PubChem CID 66904014) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
PubChem CID66904014
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
SMILESCCCCCCN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C21H37N5/c1-2-3-4-7-14-25-17-10-11-19(25)18-23-21-22-13-12-20(24-21)26-15-8-5-6-9-16-26/h12-13,19H,2-11,14-18H2,1H3,(H,22,23,24)
InChIKeySJHGEFOFTLMWBV-UHFFFAOYSA-N
XLogP4.31
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-N-[(1-propylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
CID 66903623
4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903722
4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903067
[4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid
CID 142906393
4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903616
4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903399
4-(azepan-1-yl)-N-butan-2-ylpyrimidin-2-amine
CID 112883747
4-(azepan-1-yl)-N-(pyrrolidin-2-ylmethyl)pyrimidin-2-amine
CID 66908167
4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903315
N-butyl-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112882993
2-N-[(1-ethylpiperidin-2-yl)methyl]pyrimidine-2,4-diamine
CID 131930538
(3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 59383894

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine (CID 66904014) is 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine is CCCCCCN1CCCC1CNc1nccc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine?
The InChIKey is SJHGEFOFTLMWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-2-3-4-7-14-25-17-10-11-19(25)18-23-21-22-13-12-20(24-21)26-15-8-5-6-9-16-26/h12-13,19H,2-11,14-18H2,1H3,(H,22,23,24).
What are the key properties of 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine has a molecular weight of 359.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 66904014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).