1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C12H13N3O3 — CID 14831572

IUPAC1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESC=CCn1c(C=O)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C12H13N3O3/c1-4-5-15-8(7-16)6-9-10(15)13(2)12(18)14(3)11(9)17/h4,6-7H,1,5H2,2-3H3
InChIKeyBVMPPYHZDQCPEB-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.04
Rot. Bonds3

About 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde

1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 14831572) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID14831572
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESC=CCn1c(C=O)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C12H13N3O3/c1-4-5-15-8(7-16)6-9-10(15)13(2)12(18)14(3)11(9)17/h4,6-7H,1,5H2,2-3H3
InChIKeyBVMPPYHZDQCPEB-UHFFFAOYSA-N
XLogP0.04
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N,1-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 4523316
N,N-diethyl-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3236713
N,N,1,9-tetramethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3239415
6,10-dimethyl-2-oxo-N,N-dipropyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3505795
2-[(2,6-Dimethylmorpholino)carbonyl]-1-methylpyrido[1,2-A]pyrrolo[2,3-D]pyrimidin-4(1H)-one
CID 4327872
1,9-Dimethyl-N-(2-methyl-2-propanyl)-4-oxo-1,4-dihydropyrido[1,2-A]pyrrolo[2,3-D]pyrimidine-2-carboxamide
CID 5001190
1-methyl-2-(morpholine-4-carbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
CID 3516716
N,1,9-trimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3237091
N-butyl-N-ethyl-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3505796
1-methyl-4-oxo-N-pentyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3659396
N,N-bis(2-methoxyethyl)-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 4523315
N-butyl-N-ethyl-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 4523317

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 14831572) is 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde is C=CCn1c(C=O)cc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is BVMPPYHZDQCPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-4-5-15-8(7-16)6-9-10(15)13(2)12(18)14(3)11(9)17/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 247.25 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 14831572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).