15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

C25H17N3 — CID 139547300

IUPAC15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
SMILESCc1c2c3c(cccc3n1-c1ncccn1)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C25H17N3/c1-16-23-20-11-5-4-9-18(20)17-8-2-3-10-19(17)21-12-6-13-22(24(21)23)28(16)25-26-14-7-15-27-25/h2-15H,1H3
InChIKeyVUEJJIKOZLPTCZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP6.04
Rot. Bonds1

About 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (PubChem CID 139547300) has the molecular formula C25H17N3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.

Molecular Properties

Compound Name15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
PubChem CID139547300
Molecular FormulaC25H17N3
Molecular Weight359.43 g/mol
Exact Mass359.14
IUPAC Name15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
SMILESCc1c2c3c(cccc3n1-c1ncccn1)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C25H17N3/c1-16-23-20-11-5-4-9-18(20)17-8-2-3-10-19(17)21-12-6-13-22(24(21)23)28(16)25-26-14-7-15-27-25/h2-15H,1H3
InChIKeyVUEJJIKOZLPTCZ-UHFFFAOYSA-N
XLogP6.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The IUPAC name of 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (CID 139547300) is 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.
What is the SMILES notation for 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The canonical SMILES for 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is Cc1c2c3c(cccc3n1-c1ncccn1)-c1ccccc1-c1ccccc1-2.
What is the InChIKey of 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The InChIKey is VUEJJIKOZLPTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3/c1-16-23-20-11-5-4-9-18(20)17-8-2-3-10-19(17)21-12-6-13-22(24(21)23)28(16)25-26-14-7-15-27-25/h2-15H,1H3.
What are the key properties of 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene has a molecular weight of 359.43 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is sourced from PubChem (CID 139547300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).