N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide

C33H35N5O3 — CID 69219991

IUPACN-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCNc1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C33H35N5O3/c1-4-28(30-35-31-29(24(3)36-41-31)33(40)38(30)22-25-12-7-5-8-13-25)37(32(39)26-18-16-23(2)17-19-26)21-11-20-34-27-14-9-6-10-15-27/h5-10,12-19,28,34H,4,11,20-22H2,1-3H3
InChIKeyYBFRLHGHPZHXSO-UHFFFAOYSA-N
MW549.68 g/mol
LogP6.15
Rot. Bonds11

About N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide

N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide (PubChem CID 69219991) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide
PubChem CID69219991
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC NameN-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCNc1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C33H35N5O3/c1-4-28(30-35-31-29(24(3)36-41-31)33(40)38(30)22-25-12-7-5-8-13-25)37(32(39)26-18-16-23(2)17-19-26)21-11-20-34-27-14-9-6-10-15-27/h5-10,12-19,28,34H,4,11,20-22H2,1-3H3
InChIKeyYBFRLHGHPZHXSO-UHFFFAOYSA-N
XLogP6.15
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide
CID 21022333
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide
CID 22222357
N-(3-aminopropyl)-N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide
CID 22222315
3-aminopropyl-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]carbamic acid
CID 68890484
3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(cyclobutanecarbonyl)amino]propyl-tert-butylcarbamic acid
CID 90720243
3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid
CID 68886588
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54758307
tert-butyl N-[3-[[1-[5-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 68820616
N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide
CID 22222290
N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide
CID 21022341
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
CID 142972464
CID 142972464

Frequently Asked Questions

What is the IUPAC name of N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide (CID 69219991) is N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide is CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCNc1ccccc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide?
The InChIKey is YBFRLHGHPZHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-4-28(30-35-31-29(24(3)36-41-31)33(40)38(30)22-25-12-7-5-8-13-25)37(32(39)26-18-16-23(2)17-19-26)21-11-20-34-27-14-9-6-10-15-27/h5-10,12-19,28,34H,4,11,20-22H2,1-3H3.
What are the key properties of N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide?
N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide has a molecular weight of 549.68 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 69219991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).