4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine

C19H28N6O — CID 155376835

IUPAC4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCn1cc(-c2ccnc(NC3CCC(N)CC3)n2)c(C2CCOCC2)n1
InChIInChI=1S/C19H28N6O/c1-25-12-16(18(24-25)13-7-10-26-11-8-13)17-6-9-21-19(23-17)22-15-4-2-14(20)3-5-15/h6,9,12-15H,2-5,7-8,10-11,20H2,1H3,(H,21,22,23)
InChIKeyLMCLKQGWOUIHEO-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.45
Rot. Bonds4

About 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 155376835) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID155376835
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCn1cc(-c2ccnc(NC3CCC(N)CC3)n2)c(C2CCOCC2)n1
InChIInChI=1S/C19H28N6O/c1-25-12-16(18(24-25)13-7-10-26-11-8-13)17-6-9-21-19(23-17)22-15-4-2-14(20)3-5-15/h6,9,12-15H,2-5,7-8,10-11,20H2,1H3,(H,21,22,23)
InChIKeyLMCLKQGWOUIHEO-UHFFFAOYSA-N
XLogP2.45
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 155376835) is 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine is Cn1cc(-c2ccnc(NC3CCC(N)CC3)n2)c(C2CCOCC2)n1.
What is the InChIKey of 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is LMCLKQGWOUIHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-25-12-16(18(24-25)13-7-10-26-11-8-13)17-6-9-21-19(23-17)22-15-4-2-14(20)3-5-15/h6,9,12-15H,2-5,7-8,10-11,20H2,1H3,(H,21,22,23).
What are the key properties of 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 356.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 155376835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).