1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide

C26H31N5O2 — CID 134796855

IUPAC1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCC(C(=O)NCCCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C26H31N5O2/c1-33-23-11-9-22(10-12-23)29-24-13-17-28-26(30-24)31-18-14-21(15-19-31)25(32)27-16-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-13,17,21H,5,8,14-16,18-19H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyQNDXXQWDTWRMBM-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.19
Rot. Bonds9

About 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide

1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide (PubChem CID 134796855) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
PubChem CID134796855
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCC(C(=O)NCCCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C26H31N5O2/c1-33-23-11-9-22(10-12-23)29-24-13-17-28-26(30-24)31-18-14-21(15-19-31)25(32)27-16-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-13,17,21H,5,8,14-16,18-19H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyQNDXXQWDTWRMBM-UHFFFAOYSA-N
XLogP4.19
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Lexibulin
CID 11351021
Tfc007
CID 16040067
N-(4-phenoxyphenyl)-2-((pyridin-4-ylmethyl)amino)nicotinamide
CID 16040289
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
6-(2,6-Dichlorophenyl)-2-(4-methoxyphenylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327896
4-N-(4-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328062
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
2,4-Disubstituted Pyrimidine 2g
CID 5329420

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide (CID 134796855) is 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide is COc1ccc(Nc2ccnc(N3CCC(C(=O)NCCCc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
The InChIKey is QNDXXQWDTWRMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-33-23-11-9-22(10-12-23)29-24-13-17-28-26(30-24)31-18-14-21(15-19-31)25(32)27-16-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-13,17,21H,5,8,14-16,18-19H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 134796855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).