1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride

C24H23Cl2N5 — CID 23000452

IUPAC1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride
SMILESCl.NC(CNc1ncc(-c2ccc(Cl)cc2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C24H22ClN5.ClH/c25-20-8-6-18(7-9-20)22-16-29-24(30-23(22)19-10-12-27-13-11-19)28-15-21(26)14-17-4-2-1-3-5-17;/h1-13,16,21H,14-15,26H2,(H,28,29,30);1H
InChIKeyPJOCIOJDKQRTHP-UHFFFAOYSA-N
MW452.39 g/mol
LogP5.26
Rot. Bonds7

About 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride

1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride (PubChem CID 23000452) has the molecular formula C24H23Cl2N5 and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride
PubChem CID23000452
Molecular FormulaC24H23Cl2N5
Molecular Weight452.39 g/mol
Exact Mass451.13
IUPAC Name1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride
SMILESCl.NC(CNc1ncc(-c2ccc(Cl)cc2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C24H22ClN5.ClH/c25-20-8-6-18(7-9-20)22-16-29-24(30-23(22)19-10-12-27-13-11-19)28-15-21(26)14-17-4-2-1-3-5-17;/h1-13,16,21H,14-15,26H2,(H,28,29,30);1H
InChIKeyPJOCIOJDKQRTHP-UHFFFAOYSA-N
XLogP5.26
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride?
The IUPAC name of 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride (CID 23000452) is 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride.
What is the SMILES notation for 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride?
The canonical SMILES for 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride is Cl.NC(CNc1ncc(-c2ccc(Cl)cc2)c(-c2ccncc2)n1)Cc1ccccc1.
What is the InChIKey of 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride?
The InChIKey is PJOCIOJDKQRTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5.ClH/c25-20-8-6-18(7-9-20)22-16-29-24(30-23(22)19-10-12-27-13-11-19)28-15-21(26)14-17-4-2-1-3-5-17;/h1-13,16,21H,14-15,26H2,(H,28,29,30);1H.
What are the key properties of 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride?
1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride has a molecular weight of 452.39 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride is sourced from PubChem (CID 23000452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).