6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene

C25H22N4 — CID 163997197

IUPAC6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene
SMILESCC1CC=CC2=C1c1cccnc1-c1cn(-c3ncccn3)c3c1C2C(C)C=C3
InChIInChI=1S/C25H22N4/c1-15-6-3-7-17-21(15)18-8-4-11-26-24(18)19-14-29(25-27-12-5-13-28-25)20-10-9-16(2)22(17)23(19)20/h3-5,7-16,22H,6H2,1-2H3
InChIKeyUFTIEFGOAKJLJZ-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.44
Rot. Bonds1

About 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene

6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene (PubChem CID 163997197) has the molecular formula C25H22N4 and a molecular weight of 378.48 g/mol. Its IUPAC name is 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene.

Molecular Properties

Compound Name6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene
PubChem CID163997197
Molecular FormulaC25H22N4
Molecular Weight378.48 g/mol
Exact Mass378.18
IUPAC Name6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene
SMILESCC1CC=CC2=C1c1cccnc1-c1cn(-c3ncccn3)c3c1C2C(C)C=C3
InChIInChI=1S/C25H22N4/c1-15-6-3-7-17-21(15)18-8-4-11-26-24(18)19-14-29(25-27-12-5-13-28-25)20-10-9-16(2)22(17)23(19)20/h3-5,7-16,22H,6H2,1-2H3
InChIKeyUFTIEFGOAKJLJZ-UHFFFAOYSA-N
XLogP5.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene with MolForge

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Related Compounds

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N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
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4-(4-Phenylphenyl)pyrimidine
CID 817541
4-(Pyridin-3-yl)pyrimidin-2-amine
CID 12450582
2-Phenylimidazo[1,2-a]pyrimidine
CID 204149
7-Phenyl-3-(pyridin-4-yl)imidazo[1,2-a]pyridine
CID 5329340
Imidazopyridine 10b
CID 5329341

Frequently Asked Questions

What is the IUPAC name of 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene?
The IUPAC name of 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene (CID 163997197) is 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene.
What is the SMILES notation for 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene?
The canonical SMILES for 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene is CC1CC=CC2=C1c1cccnc1-c1cn(-c3ncccn3)c3c1C2C(C)C=C3.
What is the InChIKey of 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene?
The InChIKey is UFTIEFGOAKJLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4/c1-15-6-3-7-17-21(15)18-8-4-11-26-24(18)19-14-29(25-27-12-5-13-28-25)20-10-9-16(2)22(17)23(19)20/h3-5,7-16,22H,6H2,1-2H3.
What are the key properties of 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene?
6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene has a molecular weight of 378.48 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-dimethyl-16-pyrimidin-2-yl-12,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-2(7),3,8(13),9,11,14,17(21),18-octaene is sourced from PubChem (CID 163997197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).