4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine

C13H21ClN4 — CID 80657500

IUPAC4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
SMILESCc1cc(Cl)nc(CN(C)C2CCC(N)CC2)n1
InChIInChI=1S/C13H21ClN4/c1-9-7-12(14)17-13(16-9)8-18(2)11-5-3-10(15)4-6-11/h7,10-11H,3-6,8,15H2,1-2H3
InChIKeyFLPJFEFFHGQRCN-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.14
Rot. Bonds3

About 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine

4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine (PubChem CID 80657500) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
PubChem CID80657500
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC Name4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
SMILESCc1cc(Cl)nc(CN(C)C2CCC(N)CC2)n1
InChIInChI=1S/C13H21ClN4/c1-9-7-12(14)17-13(16-9)8-18(2)11-5-3-10(15)4-6-11/h7,10-11H,3-6,8,15H2,1-2H3
InChIKeyFLPJFEFFHGQRCN-UHFFFAOYSA-N
XLogP2.14
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine (CID 80657500) is 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine is Cc1cc(Cl)nc(CN(C)C2CCC(N)CC2)n1.
What is the InChIKey of 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is FLPJFEFFHGQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4/c1-9-7-12(14)17-13(16-9)8-18(2)11-5-3-10(15)4-6-11/h7,10-11H,3-6,8,15H2,1-2H3.
What are the key properties of 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine?
4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 268.79 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 80657500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).