(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde

C16H17N5O — CID 137378276

IUPAC(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde
SMILESCc1nc(-c2ncccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C=O
InChIInChI=1S/C16H17N5O/c1-10-19-14-12(15(20-10)16-17-6-3-7-18-16)8-11-4-2-5-13(14)21(11)9-22/h3,6-7,9,11,13H,2,4-5,8H2,1H3/t11-,13+/m0/s1
InChIKeyDMAWOINIXNSPGL-WCQYABFASA-N
MW295.35 g/mol
LogP1.85
Rot. Bonds2

About (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde

(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde (PubChem CID 137378276) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde.

Molecular Properties

Compound Name(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde
PubChem CID137378276
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde
SMILESCc1nc(-c2ncccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C=O
InChIInChI=1S/C16H17N5O/c1-10-19-14-12(15(20-10)16-17-6-3-7-18-16)8-11-4-2-5-13(14)21(11)9-22/h3,6-7,9,11,13H,2,4-5,8H2,1H3/t11-,13+/m0/s1
InChIKeyDMAWOINIXNSPGL-WCQYABFASA-N
XLogP1.85
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde?
The IUPAC name of (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde (CID 137378276) is (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde.
What is the SMILES notation for (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde?
The canonical SMILES for (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde is Cc1nc(-c2ncccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C=O.
What is the InChIKey of (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde?
The InChIKey is DMAWOINIXNSPGL-WCQYABFASA-N. The full InChI is InChI=1S/C16H17N5O/c1-10-19-14-12(15(20-10)16-17-6-3-7-18-16)8-11-4-2-5-13(14)21(11)9-22/h3,6-7,9,11,13H,2,4-5,8H2,1H3/t11-,13+/m0/s1.
What are the key properties of (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde?
(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde has a molecular weight of 295.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde is sourced from PubChem (CID 137378276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).