4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine

C20H29N5O2 — CID 22541596

IUPAC4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NC3CCCCC3)c2N)cc1OC
InChIInChI=1S/C20H29N5O2/c1-26-16-9-8-14(12-17(16)27-2)10-11-22-19-18(21)20(24-13-23-19)25-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyFSMDPWKVIWPOPM-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.48
Rot. Bonds8

About 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine

4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine (PubChem CID 22541596) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
PubChem CID22541596
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NC3CCCCC3)c2N)cc1OC
InChIInChI=1S/C20H29N5O2/c1-26-16-9-8-14(12-17(16)27-2)10-11-22-19-18(21)20(24-13-23-19)25-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyFSMDPWKVIWPOPM-UHFFFAOYSA-N
XLogP3.48
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
4-N-cycloheptyl-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 19138132
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541569
4-N-cyclohexyl-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 19135849
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22541609
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541759
4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539473
N-cyclohexyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109342014
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine (CID 22541596) is 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine is COc1ccc(CCNc2ncnc(NC3CCCCC3)c2N)cc1OC.
What is the InChIKey of 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
The InChIKey is FSMDPWKVIWPOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-26-16-9-8-14(12-17(16)27-2)10-11-22-19-18(21)20(24-13-23-19)25-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine has a molecular weight of 371.49 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).