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

C27H31N5O3 — CID 22222357

IUPACN-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide
SMILESCCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C)c1
InChIInChI=1S/C27H31N5O3/c1-4-22(31(15-9-14-28)26(33)21-13-8-10-18(2)16-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-11-6-5-7-12-20/h5-8,10-13,16,22H,4,9,14-15,17,28H2,1-3H3
InChIKeyVBTYQUSNOCDSQA-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.99
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide (PubChem CID 22222357) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide
PubChem CID22222357
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide
SMILESCCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C)c1
InChIInChI=1S/C27H31N5O3/c1-4-22(31(15-9-14-28)26(33)21-13-8-10-18(2)16-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-11-6-5-7-12-20/h5-8,10-13,16,22H,4,9,14-15,17,28H2,1-3H3
InChIKeyVBTYQUSNOCDSQA-UHFFFAOYSA-N
XLogP3.99
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide?
The IUPAC name of 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) is N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide is CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide?
The InChIKey is VBTYQUSNOCDSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-4-22(31(15-9-14-28)26(33)21-13-8-10-18(2)16-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-11-6-5-7-12-20/h5-8,10-13,16,22H,4,9,14-15,17,28H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide?
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide has a molecular weight of 473.58 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide is sourced from PubChem (CID 22222357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).