4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine

C21H30N4O2 — CID 112924534

IUPAC4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNc2nc(C)cc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C21H30N4O2/c1-16-15-20(24-17-7-5-3-4-6-8-17)25-21(23-16)22-13-14-27-19-11-9-18(26-2)10-12-19/h9-12,15,17H,3-8,13-14H2,1-2H3,(H2,22,23,24,25)
InChIKeyQXCCUYJVWDGXFS-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.42
Rot. Bonds8

About 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine

4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112924534) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112924534
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNc2nc(C)cc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C21H30N4O2/c1-16-15-20(24-17-7-5-3-4-6-8-17)25-21(23-16)22-13-14-27-19-11-9-18(26-2)10-12-19/h9-12,15,17H,3-8,13-14H2,1-2H3,(H2,22,23,24,25)
InChIKeyQXCCUYJVWDGXFS-UHFFFAOYSA-N
XLogP4.42
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911567
N-cyclopentyl-2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109322159
2-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112924535
2-N-cyclohexyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112910505
4-N-cyclobutyl-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80827135
2-N-cyclohexyl-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112910537
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911101
4-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907953
2-N-(2-methoxyethyl)-6-methyl-4-N-piperidin-3-ylpyrimidine-2,4-diamine
CID 110277893
4-N-cyclopentyl-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112909634
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194304
2-N-cyclohexyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112910525

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112924534) is 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(OCCNc2nc(C)cc(NC3CCCCCC3)n2)cc1.
What is the InChIKey of 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is QXCCUYJVWDGXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16-15-20(24-17-7-5-3-4-6-8-17)25-21(23-16)22-13-14-27-19-11-9-18(26-2)10-12-19/h9-12,15,17H,3-8,13-14H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 370.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112924534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).