4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine

C13H14ClFN4O — CID 112856757

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
SMILESCOCCNc1cc(Nc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C13H14ClFN4O/c1-20-5-4-16-12-7-13(18-8-17-12)19-9-2-3-11(15)10(14)6-9/h2-3,6-8H,4-5H2,1H3,(H2,16,17,18,19)
InChIKeyIEAYJXOFTAIOQO-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.07
Rot. Bonds6

About 4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine (PubChem CID 112856757) has the molecular formula C13H14ClFN4O and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
PubChem CID112856757
Molecular FormulaC13H14ClFN4O
Molecular Weight296.73 g/mol
Exact Mass296.08
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
SMILESCOCCNc1cc(Nc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C13H14ClFN4O/c1-20-5-4-16-12-7-13(18-8-17-12)19-9-2-3-11(15)10(14)6-9/h2-3,6-8H,4-5H2,1H3,(H2,16,17,18,19)
InChIKeyIEAYJXOFTAIOQO-UHFFFAOYSA-N
XLogP3.07
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 112856761
6-N-(2-methoxyethyl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 53261247
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862613
4-N-(3-chloro-4-fluorophenyl)-6-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112858961
4-N-(3-chloro-4-methoxyphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80762786
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
N-(3,4-dichlorophenyl)-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109342902
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854795
2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
CID 70186989
4-N-(2-methoxyethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80765107
6-N-(3-methoxypropyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112856959
6-(3-chloro-4-fluoroanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358265

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine (CID 112856757) is 4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine is COCCNc1cc(Nc2ccc(F)c(Cl)c2)ncn1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine?
The InChIKey is IEAYJXOFTAIOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O/c1-20-5-4-16-12-7-13(18-8-17-12)19-9-2-3-11(15)10(14)6-9/h2-3,6-8H,4-5H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine has a molecular weight of 296.73 g/mol, XLogP of 3.07, 6 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)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112856757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).