1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione

C15H17N5O3 — CID 131971977

IUPAC1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc[nH]1)c(=O)n2C
InChIInChI=1S/C15H17N5O3/c1-3-4-8-20-12-11(13(21)18-15(20)23)19(2)14(22)10(17-12)9-6-5-7-16-9/h5-7,16H,3-4,8H2,1-2H3,(H,18,21,23)
InChIKeyLBOZKBYBVNUSEY-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.58
Rot. Bonds4

About 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione

1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione (PubChem CID 131971977) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione
PubChem CID131971977
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc[nH]1)c(=O)n2C
InChIInChI=1S/C15H17N5O3/c1-3-4-8-20-12-11(13(21)18-15(20)23)19(2)14(22)10(17-12)9-6-5-7-16-9/h5-7,16H,3-4,8H2,1-2H3,(H,18,21,23)
InChIKeyLBOZKBYBVNUSEY-UHFFFAOYSA-N
XLogP0.58
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1H-Pyrrolo(3,2-d)pyrimidine-2,4(3H,5H)-dione, 1,3-dimethyl-
CID 206249
1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
CID 7359729
1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
CID 7998899
1,3-Dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10376784
1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione
CID 4673464
2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-(pyridin-2-yl)ethyl)acetamide
CID 45280797
1-butyl-6-methyl-5,7-dioxo-3-(1H-pyrrol-2-yl)-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine 4-oxide
CID 135966001
1-ethyl-6-methyl-5,7-dioxo-3-(1H-pyrrol-2-yl)-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine 4-oxide
CID 136123408
5-methyl-5-(3-methylbutyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4-dione
CID 16284155
N-ethyl-2-[1-(4-fluorophenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 3244222
3-Propyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10241692
2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 45280789

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione?
The IUPAC name of 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione (CID 131971977) is 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione.
What is the SMILES notation for 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione?
The canonical SMILES for 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc[nH]1)c(=O)n2C.
What is the InChIKey of 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione?
The InChIKey is LBOZKBYBVNUSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-3-4-8-20-12-11(13(21)18-15(20)23)19(2)14(22)10(17-12)9-6-5-7-16-9/h5-7,16H,3-4,8H2,1-2H3,(H,18,21,23).
What are the key properties of 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione?
1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione has a molecular weight of 315.33 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione is sourced from PubChem (CID 131971977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).