4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine

C14H17ClN4O — CID 115973365

IUPAC4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine
SMILESCCCOc1cc(C)nc(Nc2cc(N)ccc2Cl)n1
InChIInChI=1S/C14H17ClN4O/c1-3-6-20-13-7-9(2)17-14(19-13)18-12-8-10(16)4-5-11(12)15/h4-5,7-8H,3,6,16H2,1-2H3,(H,17,18,19)
InChIKeyGRNIDPGCENFCMS-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.55
Rot. Bonds5

About 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine

4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 115973365) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine
PubChem CID115973365
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine
SMILESCCCOc1cc(C)nc(Nc2cc(N)ccc2Cl)n1
InChIInChI=1S/C14H17ClN4O/c1-3-6-20-13-7-9(2)17-14(19-13)18-12-8-10(16)4-5-11(12)15/h4-5,7-8H,3,6,16H2,1-2H3,(H,17,18,19)
InChIKeyGRNIDPGCENFCMS-UHFFFAOYSA-N
XLogP3.55
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,4-diamine
CID 112634854
N-[2-(4-aminophenyl)ethyl]-4-methyl-6-propoxypyrimidin-2-amine
CID 115973398
N-[4-(2-aminoethyl)phenyl]-4-methyl-6-propoxypyrimidin-2-amine
CID 115973945
4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine
CID 66333720
4-chloro-3-N-(2,6-dimethyl-4-pyridinyl)benzene-1,3-diamine
CID 114272209
2-methyl-1-N-(4-methyl-6-propoxypyrimidin-2-yl)propane-1,2-diamine
CID 112635096
1,1-dimethyl-2-(4-methyl-6-propoxypyrimidin-2-yl)hydrazine
CID 112638424
4-methyl-N-propan-2-yl-6-propoxypyrimidin-2-amine
CID 112636364
4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 61013625
N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine
CID 112635787
4-methyl-N-(2-methylcyclopropyl)-6-propoxypyrimidin-2-amine
CID 112637482
4-methyl-N-(2-phenylsulfanylethyl)-6-propoxypyrimidin-2-amine
CID 115974555

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine (CID 115973365) is 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine is CCCOc1cc(C)nc(Nc2cc(N)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is GRNIDPGCENFCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-3-6-20-13-7-9(2)17-14(19-13)18-12-8-10(16)4-5-11(12)15/h4-5,7-8H,3,6,16H2,1-2H3,(H,17,18,19).
What are the key properties of 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine?
4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 292.77 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 115973365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).