4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine

C20H20ClFN4O — CID 112920891

IUPAC4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1Cl
InChIInChI=1S/C20H20ClFN4O/c1-13-11-19(25-16-7-8-18(27-2)17(21)12-16)26-20(24-13)23-10-9-14-3-5-15(22)6-4-14/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyCUZOHWHJAKJNOS-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.98
Rot. Bonds7

About 4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine

4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112920891) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112920891
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1Cl
InChIInChI=1S/C20H20ClFN4O/c1-13-11-19(25-16-7-8-18(27-2)17(21)12-16)26-20(24-13)23-10-9-14-3-5-15(22)6-4-14/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyCUZOHWHJAKJNOS-UHFFFAOYSA-N
XLogP4.98
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894846
4-N-(3-chlorophenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920884
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920901
4-N-(3,4-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917730
4-N-(3-chloro-4-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922814
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112922553
4-N-(4-chlorophenyl)-2-N-[2-(4-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922682
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922586
4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920915
4-N-(3-chloro-4-methoxyphenyl)-2-N-(2,6-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930282
2-N-(3-chloro-4-methoxyphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930286
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112920891) is 4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is CUZOHWHJAKJNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-13-11-19(25-16-7-8-18(27-2)17(21)12-16)26-20(24-13)23-10-9-14-3-5-15(22)6-4-14/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 386.86 g/mol, XLogP of 4.98, 7 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-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112920891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).