4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine

C22H30N4O — CID 112880214

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
SMILESCOCCCNc1cc(NCCC2=CCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H30N4O/c1-27-16-8-14-23-20-17-21(24-15-13-18-9-4-2-5-10-18)26-22(25-20)19-11-6-3-7-12-19/h3,6-7,9,11-12,17H,2,4-5,8,10,13-16H2,1H3,(H2,23,24,25,26)
InChIKeyYXQYLCQVMVCGQA-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.89
Rot. Bonds10

About 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine

4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine (PubChem CID 112880214) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
PubChem CID112880214
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
SMILESCOCCCNc1cc(NCCC2=CCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H30N4O/c1-27-16-8-14-23-20-17-21(24-15-13-18-9-4-2-5-10-18)26-22(25-20)19-11-6-3-7-12-19/h3,6-7,9,11-12,17H,2,4-5,8,10,13-16H2,1H3,(H2,23,24,25,26)
InChIKeyYXQYLCQVMVCGQA-UHFFFAOYSA-N
XLogP4.89
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-N-(3-methoxypropyl)-2-phenyl-4-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112880400
4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880403
6-N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112880224
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
4-N-[(2-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880393
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109166642
4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880429
6-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-methoxyethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880259
N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934210
azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112853312
6-hydrazinyl-N-(2-methoxyethyl)-2-phenylpyrimidin-4-amine
CID 112559970
6-(3-methoxypropylamino)-2-phenyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 112853304

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine (CID 112880214) is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine is COCCCNc1cc(NCCC2=CCCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
The InChIKey is YXQYLCQVMVCGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-27-16-8-14-23-20-17-21(24-15-13-18-9-4-2-5-10-18)26-22(25-20)19-11-6-3-7-12-19/h3,6-7,9,11-12,17H,2,4-5,8,10,13-16H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine has a molecular weight of 366.51 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 112880214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).