N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide

C15H13N7O — CID 167174936

IUPACN-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
SMILESO=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)NCc1ccncn1
InChIInChI=1S/C15H13N7O/c23-13(18-6-9-1-3-16-8-20-9)5-12-21-11-7-19-15-10(2-4-17-15)14(11)22-12/h1-4,7-8H,5-6H2,(H,17,19)(H,18,23)(H,21,22)
InChIKeyKODAUVQPKYSAHQ-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.09
Rot. Bonds4

About N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide

N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide (PubChem CID 167174936) has the molecular formula C15H13N7O and a molecular weight of 307.32 g/mol. Its IUPAC name is N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide.

Molecular Properties

Compound NameN-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
PubChem CID167174936
Molecular FormulaC15H13N7O
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC NameN-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
SMILESO=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)NCc1ccncn1
InChIInChI=1S/C15H13N7O/c23-13(18-6-9-1-3-16-8-20-9)5-12-21-11-7-19-15-10(2-4-17-15)14(11)22-12/h1-4,7-8H,5-6H2,(H,17,19)(H,18,23)(H,21,22)
InChIKeyKODAUVQPKYSAHQ-UHFFFAOYSA-N
XLogP1.09
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide?
The IUPAC name of N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide (CID 167174936) is N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide.
What is the SMILES notation for N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide?
The canonical SMILES for N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide is O=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)NCc1ccncn1.
What is the InChIKey of N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide?
The InChIKey is KODAUVQPKYSAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O/c23-13(18-6-9-1-3-16-8-20-9)5-12-21-11-7-19-15-10(2-4-17-15)14(11)22-12/h1-4,7-8H,5-6H2,(H,17,19)(H,18,23)(H,21,22).
What are the key properties of N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide?
N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide has a molecular weight of 307.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide is sourced from PubChem (CID 167174936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).