2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide

C24H29N5O2 — CID 155562339

IUPAC2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2NCCCCN)c1
InChIInChI=1S/C24H29N5O2/c1-17(18-6-5-7-20(14-18)31-2)29-24(30)21-9-8-19(22-10-13-26-16-28-22)15-23(21)27-12-4-3-11-25/h5-10,13-17,27H,3-4,11-12,25H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyPUWMKOYQLBAFNL-QGZVFWFLSA-N
MW419.53 g/mol
LogP3.79
Rot. Bonds10

About 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide

2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide (PubChem CID 155562339) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide.

Molecular Properties

Compound Name2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
PubChem CID155562339
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2NCCCCN)c1
InChIInChI=1S/C24H29N5O2/c1-17(18-6-5-7-20(14-18)31-2)29-24(30)21-9-8-19(22-10-13-26-16-28-22)15-23(21)27-12-4-3-11-25/h5-10,13-17,27H,3-4,11-12,25H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyPUWMKOYQLBAFNL-QGZVFWFLSA-N
XLogP3.79
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?
The IUPAC name of 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide (CID 155562339) is 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide.
What is the SMILES notation for 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?
The canonical SMILES for 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2NCCCCN)c1.
What is the InChIKey of 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?
The InChIKey is PUWMKOYQLBAFNL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-17(18-6-5-7-20(14-18)31-2)29-24(30)21-9-8-19(22-10-13-26-16-28-22)15-23(21)27-12-4-3-11-25/h5-10,13-17,27H,3-4,11-12,25H2,1-2H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?
2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide has a molecular weight of 419.53 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide is sourced from PubChem (CID 155562339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).