1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione

C14H15N5O2 — CID 14843011

IUPAC1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cccnc3)nc21
InChIInChI=1S/C14H15N5O2/c1-3-7-19-12-10(13(20)18(2)14(19)21)16-11(17-12)9-5-4-6-15-8-9/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyKOVLRTVSJWLSTM-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.90
Rot. Bonds3

About 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione

1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione (PubChem CID 14843011) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione
PubChem CID14843011
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cccnc3)nc21
InChIInChI=1S/C14H15N5O2/c1-3-7-19-12-10(13(20)18(2)14(19)21)16-11(17-12)9-5-4-6-15-8-9/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyKOVLRTVSJWLSTM-UHFFFAOYSA-N
XLogP0.90
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-Phenyltheophylline
CID 1922
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
KF 17625
CID 126487
1,3-Diethyl-8-phenylxanthine
CID 1328
8-(4-Pyridyl)theophylline
CID 121006
1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione?
The IUPAC name of 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione (CID 14843011) is 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione?
The canonical SMILES for 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione is CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cccnc3)nc21.
What is the InChIKey of 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione?
The InChIKey is KOVLRTVSJWLSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-3-7-19-12-10(13(20)18(2)14(19)21)16-11(17-12)9-5-4-6-15-8-9/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione?
1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione has a molecular weight of 285.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-8-pyridin-3-yl-7H-purine-2,6-dione is sourced from PubChem (CID 14843011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).