4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

C16H18ClFN4O — CID 112870104

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCC2CCCO2)cc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H18ClFN4O/c1-10-20-15(19-9-12-3-2-6-23-12)8-16(21-10)22-11-4-5-14(18)13(17)7-11/h4-5,7-8,12H,2-3,6,9H2,1H3,(H2,19,20,21,22)
InChIKeyGITDIRFKWNTMTH-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.91
Rot. Bonds5

About 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 112870104) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID112870104
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCC2CCCO2)cc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H18ClFN4O/c1-10-20-15(19-9-12-3-2-6-23-12)8-16(21-10)22-11-4-5-14(18)13(17)7-11/h4-5,7-8,12H,2-3,6,9H2,1H3,(H2,19,20,21,22)
InChIKeyGITDIRFKWNTMTH-UHFFFAOYSA-N
XLogP3.91
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870102
4-N-(2-chloro-4,6-dimethylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870105
2-methyl-6-N-(oxolan-2-ylmethyl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112870136
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870038
4-N-(2,5-dimethylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870079
6-chloro-2-methyl-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 62480935
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876167
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
6-(3-chloro-4-methylanilino)-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109365928
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809567
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912741

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 112870104) is 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is Cc1nc(NCC2CCCO2)cc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is GITDIRFKWNTMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-10-20-15(19-9-12-3-2-6-23-12)8-16(21-10)22-11-4-5-14(18)13(17)7-11/h4-5,7-8,12H,2-3,6,9H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 336.80 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112870104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).