4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C21H30N4O3 — CID 46226004

IUPAC4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2nc(C)cc(NC3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C21H30N4O3/c1-14-10-19(24-16-8-6-5-7-9-16)25-21(23-14)22-13-15-11-17(26-2)20(28-4)18(12-15)27-3/h10-12,16H,5-9,13H2,1-4H3,(H2,22,23,24,25)
InChIKeyPWGABFFTYSZIDV-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.17
Rot. Bonds8

About 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 46226004) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID46226004
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2nc(C)cc(NC3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C21H30N4O3/c1-14-10-19(24-16-8-6-5-7-9-16)25-21(23-14)22-13-15-11-17(26-2)20(28-4)18(12-15)27-3/h10-12,16H,5-9,13H2,1-4H3,(H2,22,23,24,25)
InChIKeyPWGABFFTYSZIDV-UHFFFAOYSA-N
XLogP4.17
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 46226004) is 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(CNc2nc(C)cc(NC3CCCCC3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is PWGABFFTYSZIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14-10-19(24-16-8-6-5-7-9-16)25-21(23-14)22-13-15-11-17(26-2)20(28-4)18(12-15)27-3/h10-12,16H,5-9,13H2,1-4H3,(H2,22,23,24,25).
What are the key properties of 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 386.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 46226004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).