4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine

C19H18ClFN4O2 — CID 112862613

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3ccc(F)c(Cl)c3)ncn2)cc1OC
InChIInChI=1S/C19H18ClFN4O2/c1-26-16-6-3-12(7-17(16)27-2)10-22-18-9-19(24-11-23-18)25-13-4-5-15(21)14(20)8-13/h3-9,11H,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyBMNNGOFBEZDBIC-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.64
Rot. Bonds7

About 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 112862613) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID112862613
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3ccc(F)c(Cl)c3)ncn2)cc1OC
InChIInChI=1S/C19H18ClFN4O2/c1-26-16-6-3-12(7-17(16)27-2)10-22-18-9-19(24-11-23-18)25-13-4-5-15(21)14(20)8-13/h3-9,11H,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyBMNNGOFBEZDBIC-UHFFFAOYSA-N
XLogP4.64
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862591
4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862603
4-N-(4-chlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112862488
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859096
4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 112856757
4-N-(3,4-difluorophenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866560
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
2-[4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525668
4-N-(3-chloro-4-fluorophenyl)-6-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112858961
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862593
4-N-(3,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860813
4-N-(3-chloro-4-methoxyphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80762786

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine (CID 112862613) is 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine is COc1ccc(CNc2cc(Nc3ccc(F)c(Cl)c3)ncn2)cc1OC.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is BMNNGOFBEZDBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c1-26-16-6-3-12(7-17(16)27-2)10-22-18-9-19(24-11-23-18)25-13-4-5-15(21)14(20)8-13/h3-9,11H,10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 388.83 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112862613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).