N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide

C31H33N5O3 — CID 122190823

IUPACN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(C(C)(C)C)cc4)cc3)ncn2)cc1
InChIInChI=1S/C31H33N5O3/c1-31(2,3)24-11-9-23(10-12-24)30(38)33-18-17-32-29(37)22-7-5-21(6-8-22)27-19-28(35-20-34-27)36-25-13-15-26(39-4)16-14-25/h5-16,19-20H,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,35,36)
InChIKeyIAISZBHHFIUOTP-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.35
Rot. Bonds9

About N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide

N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide (PubChem CID 122190823) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide
PubChem CID122190823
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(C(C)(C)C)cc4)cc3)ncn2)cc1
InChIInChI=1S/C31H33N5O3/c1-31(2,3)24-11-9-23(10-12-24)30(38)33-18-17-32-29(37)22-7-5-21(6-8-22)27-19-28(35-20-34-27)36-25-13-15-26(39-4)16-14-25/h5-16,19-20H,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,35,36)
InChIKeyIAISZBHHFIUOTP-UHFFFAOYSA-N
XLogP5.35
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.35
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 N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide (CID 122190823) is N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide is COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(C(C)(C)C)cc4)cc3)ncn2)cc1.
What is the InChIKey of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide?
The InChIKey is IAISZBHHFIUOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-31(2,3)24-11-9-23(10-12-24)30(38)33-18-17-32-29(37)22-7-5-21(6-8-22)27-19-28(35-20-34-27)36-25-13-15-26(39-4)16-14-25/h5-16,19-20H,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,35,36).
What are the key properties of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide?
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide has a molecular weight of 523.64 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 122190823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).