1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde

C15H11ClN4O3 — CID 178020479

IUPAC1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde
SMILESCn1c(=O)c2cc(C=O)ccc2n(Cc2ncc(Cl)cn2)c1=O
InChIInChI=1S/C15H11ClN4O3/c1-19-14(22)11-4-9(8-21)2-3-12(11)20(15(19)23)7-13-17-5-10(16)6-18-13/h2-6,8H,7H2,1H3
InChIKeyDZPHSYHCMQOEGK-UHFFFAOYSA-N
MW330.73 g/mol
LogP1.00
Rot. Bonds3

About 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde

1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde (PubChem CID 178020479) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde.

Molecular Properties

Compound Name1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde
PubChem CID178020479
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde
SMILESCn1c(=O)c2cc(C=O)ccc2n(Cc2ncc(Cl)cn2)c1=O
InChIInChI=1S/C15H11ClN4O3/c1-19-14(22)11-4-9(8-21)2-3-12(11)20(15(19)23)7-13-17-5-10(16)6-18-13/h2-6,8H,7H2,1H3
InChIKeyDZPHSYHCMQOEGK-UHFFFAOYSA-N
XLogP1.00
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde?
The IUPAC name of 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde (CID 178020479) is 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde.
What is the SMILES notation for 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde?
The canonical SMILES for 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde is Cn1c(=O)c2cc(C=O)ccc2n(Cc2ncc(Cl)cn2)c1=O.
What is the InChIKey of 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde?
The InChIKey is DZPHSYHCMQOEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c1-19-14(22)11-4-9(8-21)2-3-12(11)20(15(19)23)7-13-17-5-10(16)6-18-13/h2-6,8H,7H2,1H3.
What are the key properties of 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde?
1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde has a molecular weight of 330.73 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloropyrimidin-2-yl)methyl]-3-methyl-2,4-dioxoquinazoline-6-carbaldehyde is sourced from PubChem (CID 178020479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).