4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine

C20H16ClN7 — CID 123587195

IUPAC4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine
SMILESC=C(Cc1ccccc1Cl)c1ccnc(Nc2ccc(-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C20H16ClN7/c1-13(12-15-4-2-3-5-17(15)21)18-10-11-22-20(24-18)23-16-8-6-14(7-9-16)19-25-27-28-26-19/h2-11H,1,12H2,(H,22,23,24)(H,25,26,27,28)
InChIKeyGBKUYZNAUQPSMD-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.31
Rot. Bonds6

About 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine

4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine (PubChem CID 123587195) has the molecular formula C20H16ClN7 and a molecular weight of 389.85 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine
PubChem CID123587195
Molecular FormulaC20H16ClN7
Molecular Weight389.85 g/mol
Exact Mass389.12
IUPAC Name4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine
SMILESC=C(Cc1ccccc1Cl)c1ccnc(Nc2ccc(-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C20H16ClN7/c1-13(12-15-4-2-3-5-17(15)21)18-10-11-22-20(24-18)23-16-8-6-14(7-9-16)19-25-27-28-26-19/h2-11H,1,12H2,(H,22,23,24)(H,25,26,27,28)
InChIKeyGBKUYZNAUQPSMD-UHFFFAOYSA-N
XLogP4.31
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-tetrazole;hydrochloride
CID 163327284
4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]benzamide
CID 160807964
N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109305909
2-(2-chlorophenyl)-N-[2-cyano-4-[2-(pyridin-4-ylamino)pyrimidin-4-yl]phenyl]acetamide
CID 130204632
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CID 67002476
9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane
CID 159465156
N-(2-ethylphenyl)-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109315593
2-(3-chloro-4-methylanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
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1-[4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)butan-1-one
CID 153069790
5-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 148698162
N-(2-chlorophenyl)-2-(2H-tetrazol-5-yl)aniline
CID 125465363
N-(2-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109316799

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine (CID 123587195) is 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine is C=C(Cc1ccccc1Cl)c1ccnc(Nc2ccc(-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine?
The InChIKey is GBKUYZNAUQPSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7/c1-13(12-15-4-2-3-5-17(15)21)18-10-11-22-20(24-18)23-16-8-6-14(7-9-16)19-25-27-28-26-19/h2-11H,1,12H2,(H,22,23,24)(H,25,26,27,28).
What are the key properties of 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine?
4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine has a molecular weight of 389.85 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)prop-1-en-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 123587195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).