10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione

C16H15N5O2 — CID 118613761

IUPAC10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione
SMILESCC12CCCC13N2C(=O)c1ccc(Nc2ccncn2)c(=O)n13
InChIInChI=1S/C16H15N5O2/c1-15-6-2-7-16(15)20-11(14(23)21(15)16)4-3-10(13(20)22)19-12-5-8-17-9-18-12/h3-5,8-9H,2,6-7H2,1H3,(H,17,18,19)
InChIKeyPVPIZJMJXBBGDD-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.45
Rot. Bonds2

About 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione

10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione (PubChem CID 118613761) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione.

Molecular Properties

Compound Name10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione
PubChem CID118613761
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione
SMILESCC12CCCC13N2C(=O)c1ccc(Nc2ccncn2)c(=O)n13
InChIInChI=1S/C16H15N5O2/c1-15-6-2-7-16(15)20-11(14(23)21(15)16)4-3-10(13(20)22)19-12-5-8-17-9-18-12/h3-5,8-9H,2,6-7H2,1H3,(H,17,18,19)
InChIKeyPVPIZJMJXBBGDD-UHFFFAOYSA-N
XLogP1.45
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-pyrrolidine]-1,5-dione
CID 118598605
3-methyl-3-pyridin-2-yl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 118598882
tert-butyl N-methyl-N-[[3-methyl-1,5-dioxo-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridin-3-yl]methyl]carbamate
CID 118598793
8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;hydrochloride
CID 118599046
3,3,8-trimethyl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 160750705
3-[(4-fluorophenyl)methyl]-1-hydroxy-3-methyl-6-(pyrimidin-4-ylamino)-1,2-dihydroimidazo[1,5-a]pyridin-5-one
CID 130205279
8-fluoro-3,3-dimethyl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 118599128
1'-acetyl-8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 118598994
8-chloro-3,3-dimethyl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione;bis(8-cyclopropyl-3,3-dimethyl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione);methane
CID 159985735
8-phenyl-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 118598595
3-[(3-chlorophenyl)methyl]-1-hydroxy-3-methyl-6-(pyrimidin-4-ylamino)-1,2-dihydroimidazo[1,5-a]pyridin-5-one
CID 155474790
1'-(1-hydroxyethyl)-8-methyl-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 163534048

Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione?
The IUPAC name of 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione (CID 118613761) is 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione.
What is the SMILES notation for 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione?
The canonical SMILES for 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione is CC12CCCC13N2C(=O)c1ccc(Nc2ccncn2)c(=O)n13.
What is the InChIKey of 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione?
The InChIKey is PVPIZJMJXBBGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-15-6-2-7-16(15)20-11(14(23)21(15)16)4-3-10(13(20)22)19-12-5-8-17-9-18-12/h3-5,8-9H,2,6-7H2,1H3,(H,17,18,19).
What are the key properties of 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione?
10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione has a molecular weight of 309.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-(pyrimidin-4-ylamino)-2,9-diazatetracyclo[7.4.0.01,10.02,7]trideca-4,6-diene-3,8-dione is sourced from PubChem (CID 118613761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).