4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine

C14H11Cl2N3 — CID 134124781

IUPAC4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(Cl)c1CC#Cc1cccc(Cl)c1
InChIInChI=1S/C14H11Cl2N3/c1-9-12(13(16)19-14(17)18-9)7-3-5-10-4-2-6-11(15)8-10/h2,4,6,8H,7H2,1H3,(H2,17,18,19)
InChIKeyNQPCIMGUHVRCPA-UHFFFAOYSA-N
MW292.17 g/mol
LogP3.27
Rot. Bonds1

About 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine

4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine (PubChem CID 134124781) has the molecular formula C14H11Cl2N3 and a molecular weight of 292.17 g/mol. Its IUPAC name is 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine
PubChem CID134124781
Molecular FormulaC14H11Cl2N3
Molecular Weight292.17 g/mol
Exact Mass291.03
IUPAC Name4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(Cl)c1CC#Cc1cccc(Cl)c1
InChIInChI=1S/C14H11Cl2N3/c1-9-12(13(16)19-14(17)18-9)7-3-5-10-4-2-6-11(15)8-10/h2,4,6,8H,7H2,1H3,(H2,17,18,19)
InChIKeyNQPCIMGUHVRCPA-UHFFFAOYSA-N
XLogP3.27
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[3-(4-fluorophenyl)prop-1-ynyl]benzene
CID 135037434
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 90548552
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
4-chloro-5-[(3-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 82169007
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide
CID 97252215
N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide
CID 90552867
2-[3-(3-methylphenyl)prop-2-ynyl]aniline
CID 135080059
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine (CID 134124781) is 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine is Cc1nc(N)nc(Cl)c1CC#Cc1cccc(Cl)c1.
What is the InChIKey of 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine?
The InChIKey is NQPCIMGUHVRCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3/c1-9-12(13(16)19-14(17)18-9)7-3-5-10-4-2-6-11(15)8-10/h2,4,6,8H,7H2,1H3,(H2,17,18,19).
What are the key properties of 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine?
4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine has a molecular weight of 292.17 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(3-chlorophenyl)prop-2-ynyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 134124781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).