4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

C20H28N4O — CID 112895253

IUPAC4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nccc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C20H28N4O/c1-25-18-10-6-7-16(15-18)11-13-21-20-22-14-12-19(24-20)23-17-8-4-2-3-5-9-17/h6-7,10,12,14-15,17H,2-5,8-9,11,13H2,1H3,(H2,21,22,23,24)
InChIKeyKLJXPPCFRCVDTP-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.27
Rot. Bonds7

About 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112895253) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112895253
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nccc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C20H28N4O/c1-25-18-10-6-7-16(15-18)11-13-21-20-22-14-12-19(24-20)23-17-8-4-2-3-5-9-17/h6-7,10,12,14-15,17H,2-5,8-9,11,13H2,1H3,(H2,21,22,23,24)
InChIKeyKLJXPPCFRCVDTP-UHFFFAOYSA-N
XLogP4.27
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-cyclohexyl-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112910537
4-N-tert-butyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895252
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
2-N-[2-(3-methoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895255
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895145
4-N-(4-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895302
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885561
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893824
4-N-(2-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895300
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887463
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895133
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112895253) is 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1cccc(CCNc2nccc(NC3CCCCCC3)n2)c1.
What is the InChIKey of 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is KLJXPPCFRCVDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-25-18-10-6-7-16(15-18)11-13-21-20-22-14-12-19(24-20)23-17-8-4-2-3-5-9-17/h6-7,10,12,14-15,17H,2-5,8-9,11,13H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 340.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112895253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).