2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

C14H15ClN4O — CID 112882580

IUPAC2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1ccnc(Nc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C14H15ClN4O/c1-3-7-16-13-6-8-17-14(19-13)18-10-4-5-12(20-2)11(15)9-10/h3-6,8-9H,1,7H2,2H3,(H2,16,17,18,19)
InChIKeyWNVSTCJFPZFBSL-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.48
Rot. Bonds6

About 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112882580) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112882580
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1ccnc(Nc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C14H15ClN4O/c1-3-7-16-13-6-8-17-14(19-13)18-10-4-5-12(20-2)11(15)9-10/h3-6,8-9H,1,7H2,2H3,(H2,16,17,18,19)
InChIKeyWNVSTCJFPZFBSL-UHFFFAOYSA-N
XLogP3.48
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112894006
2-N-(4-tert-butylphenyl)-4-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903407
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112904331
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112904304
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719
2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904306
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904327
2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882615
4-N-(3-chloro-4-methoxyphenyl)-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902465
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904305

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 112882580) is 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1ccnc(Nc2ccc(OC)c(Cl)c2)n1.
What is the InChIKey of 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is WNVSTCJFPZFBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-3-7-16-13-6-8-17-14(19-13)18-10-4-5-12(20-2)11(15)9-10/h3-6,8-9H,1,7H2,2H3,(H2,16,17,18,19).
What are the key properties of 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 290.75 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112882580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).