4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C17H21ClN4O2 — CID 112886964

IUPAC4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1ccnc(NCC2CCCO2)n1
InChIInChI=1S/C17H21ClN4O2/c1-11-8-14(15(23-2)9-13(11)18)21-16-5-6-19-17(22-16)20-10-12-4-3-7-24-12/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyHNMPCOHWMQCWFR-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.78
Rot. Bonds6

About 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112886964) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112886964
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1ccnc(NCC2CCCO2)n1
InChIInChI=1S/C17H21ClN4O2/c1-11-8-14(15(23-2)9-13(11)18)21-16-5-6-19-17(22-16)20-10-12-4-3-7-24-12/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyHNMPCOHWMQCWFR-UHFFFAOYSA-N
XLogP3.78
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112886936
4-N-(2,3-dichlorophenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886962
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889389
2-N-(2,4-dimethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886782
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883322
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905095
4-N-(4-ethoxyphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886926
6-(4-chloro-2-methoxy-5-methylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109344039
2-N-(2-methoxyethyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885846
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903799
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112906745

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 112886964) is 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is COc1cc(Cl)c(C)cc1Nc1ccnc(NCC2CCCO2)n1.
What is the InChIKey of 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is HNMPCOHWMQCWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11-8-14(15(23-2)9-13(11)18)21-16-5-6-19-17(22-16)20-10-12-4-3-7-24-12/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 348.83 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).