N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide

C22H23ClN4O — CID 109353519

IUPACN-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)c1cc(NCCCc2ccccc2)ncn1
InChIInChI=1S/C22H23ClN4O/c23-19-10-4-8-18(14-19)11-13-25-22(28)20-15-21(27-16-26-20)24-12-5-9-17-6-2-1-3-7-17/h1-4,6-8,10,14-16H,5,9,11-13H2,(H,25,28)(H,24,26,27)
InChIKeyRQKDQXKBVCPNIN-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.15
Rot. Bonds9

About N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide

N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109353519) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
PubChem CID109353519
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)c1cc(NCCCc2ccccc2)ncn1
InChIInChI=1S/C22H23ClN4O/c23-19-10-4-8-18(14-19)11-13-25-22(28)20-15-21(27-16-26-20)24-12-5-9-17-6-2-1-3-7-17/h1-4,6-8,10,14-16H,5,9,11-13H2,(H,25,28)(H,24,26,27)
InChIKeyRQKDQXKBVCPNIN-UHFFFAOYSA-N
XLogP4.15
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350566
6-[2-(4-chlorophenyl)ethylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109352329
6-[2-(4-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350546
N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109348771
N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109348601
N-[2-(3-chlorophenyl)ethyl]-6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348867
6-[2-(3-chlorophenyl)ethylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348414
N-[2-(3-chlorophenyl)ethyl]-6-(cyclopentylamino)pyrimidine-4-carboxamide
CID 109341274
6-[(2-chlorophenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109348515
6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349168
N-[2-(3-chlorophenyl)ethyl]-6-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109355479
6-(2-methylpropylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109340230

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide (CID 109353519) is N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide is O=C(NCCc1cccc(Cl)c1)c1cc(NCCCc2ccccc2)ncn1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is RQKDQXKBVCPNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-19-10-4-8-18(14-19)11-13-25-22(28)20-15-21(27-16-26-20)24-12-5-9-17-6-2-1-3-7-17/h1-4,6-8,10,14-16H,5,9,11-13H2,(H,25,28)(H,24,26,27).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109353519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).