4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine

C20H30N6 — CID 72792972

IUPAC4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine
SMILESCCCCNc1ncc(-c2ccccn2)c(NC2CCC(CN)CC2)n1
InChIInChI=1S/C20H30N6/c1-2-3-11-23-20-24-14-17(18-6-4-5-12-22-18)19(26-20)25-16-9-7-15(13-21)8-10-16/h4-6,12,14-16H,2-3,7-11,13,21H2,1H3,(H2,23,24,25,26)
InChIKeyAGYRCBTVZCTMOP-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.68
Rot. Bonds8

About 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine

4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine (PubChem CID 72792972) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine
PubChem CID72792972
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine
SMILESCCCCNc1ncc(-c2ccccn2)c(NC2CCC(CN)CC2)n1
InChIInChI=1S/C20H30N6/c1-2-3-11-23-20-24-14-17(18-6-4-5-12-22-18)19(26-20)25-16-9-7-15(13-21)8-10-16/h4-6,12,14-16H,2-3,7-11,13,21H2,1H3,(H2,23,24,25,26)
InChIKeyAGYRCBTVZCTMOP-UHFFFAOYSA-N
XLogP3.68
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine (CID 72792972) is 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine is CCCCNc1ncc(-c2ccccn2)c(NC2CCC(CN)CC2)n1.
What is the InChIKey of 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine?
The InChIKey is AGYRCBTVZCTMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c1-2-3-11-23-20-24-14-17(18-6-4-5-12-22-18)19(26-20)25-16-9-7-15(13-21)8-10-16/h4-6,12,14-16H,2-3,7-11,13,21H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine?
4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine has a molecular weight of 354.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(aminomethyl)cyclohexyl]-2-N-butyl-5-pyridin-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 72792972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).