N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide

C27H31N5O2 — CID 130255240

IUPACN-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2nc(N3C4CCC3COC4)ncc2C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C27H31N5O2/c1-18-8-9-21(12-19(18)2)14-28-25-24(26(33)29-13-20-6-4-3-5-7-20)15-30-27(31-25)32-22-10-11-23(32)17-34-16-22/h3-9,12,15,22-23H,10-11,13-14,16-17H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyPRLQXWRCTNSMNI-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.00
Rot. Bonds7

About N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide

N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide (PubChem CID 130255240) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide
PubChem CID130255240
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2nc(N3C4CCC3COC4)ncc2C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C27H31N5O2/c1-18-8-9-21(12-19(18)2)14-28-25-24(26(33)29-13-20-6-4-3-5-7-20)15-30-27(31-25)32-22-10-11-23(32)17-34-16-22/h3-9,12,15,22-23H,10-11,13-14,16-17H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyPRLQXWRCTNSMNI-UHFFFAOYSA-N
XLogP4.00
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide (CID 130255240) is N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide is Cc1ccc(CNc2nc(N3C4CCC3COC4)ncc2C(=O)NCc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
The InChIKey is PRLQXWRCTNSMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18-8-9-21(12-19(18)2)14-28-25-24(26(33)29-13-20-6-4-3-5-7-20)15-30-27(31-25)32-22-10-11-23(32)17-34-16-22/h3-9,12,15,22-23H,10-11,13-14,16-17H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,4-dimethylphenyl)methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 130255240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).