3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C19H19N5 — CID 167195010

IUPAC3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1ncc(-c2cc3cnc4[nH]ccc4c3n2C2CCCCC2)cn1
InChIInChI=1S/C19H19N5/c1-2-4-15(5-3-1)24-17(14-9-20-12-21-10-14)8-13-11-23-19-16(18(13)24)6-7-22-19/h6-12,15H,1-5H2,(H,22,23)
InChIKeyZCVATMGZAUCTAL-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.48
Rot. Bonds2

About 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 167195010) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID167195010
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1ncc(-c2cc3cnc4[nH]ccc4c3n2C2CCCCC2)cn1
InChIInChI=1S/C19H19N5/c1-2-4-15(5-3-1)24-17(14-9-20-12-21-10-14)8-13-11-23-19-16(18(13)24)6-7-22-19/h6-12,15H,1-5H2,(H,22,23)
InChIKeyZCVATMGZAUCTAL-UHFFFAOYSA-N
XLogP4.48
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 167194477
3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 156786336
N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline
CID 156786332
3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395538
N-cyclohexyl-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781533
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CID 58395290
4-methyl-3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 144507245
3-(4,4-difluorocyclohexyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395434
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
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CID 172801143
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 167195010) is 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is c1ncc(-c2cc3cnc4[nH]ccc4c3n2C2CCCCC2)cn1.
What is the InChIKey of 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is ZCVATMGZAUCTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-2-4-15(5-3-1)24-17(14-9-20-12-21-10-14)8-13-11-23-19-16(18(13)24)6-7-22-19/h6-12,15H,1-5H2,(H,22,23).
What are the key properties of 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 317.40 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 167195010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).