6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde

C19H17ClN4O — CID 174424448

IUPAC6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde
SMILESCN1C(C=O)Nc2ccc(Cl)cc2C1(C#Cc1ncccn1)C1CC1
InChIInChI=1S/C19H17ClN4O/c1-24-18(12-25)23-16-6-5-14(20)11-15(16)19(24,13-3-4-13)8-7-17-21-9-2-10-22-17/h2,5-6,9-13,18,23H,3-4H2,1H3
InChIKeyKFIYNOHXVBMTTC-UHFFFAOYSA-N
MW352.83 g/mol
LogP2.67
Rot. Bonds2

About 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde

6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde (PubChem CID 174424448) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde.

Molecular Properties

Compound Name6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde
PubChem CID174424448
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde
SMILESCN1C(C=O)Nc2ccc(Cl)cc2C1(C#Cc1ncccn1)C1CC1
InChIInChI=1S/C19H17ClN4O/c1-24-18(12-25)23-16-6-5-14(20)11-15(16)19(24,13-3-4-13)8-7-17-21-9-2-10-22-17/h2,5-6,9-13,18,23H,3-4H2,1H3
InChIKeyKFIYNOHXVBMTTC-UHFFFAOYSA-N
XLogP2.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde?
The IUPAC name of 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde (CID 174424448) is 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde.
What is the SMILES notation for 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde?
The canonical SMILES for 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde is CN1C(C=O)Nc2ccc(Cl)cc2C1(C#Cc1ncccn1)C1CC1.
What is the InChIKey of 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde?
The InChIKey is KFIYNOHXVBMTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-24-18(12-25)23-16-6-5-14(20)11-15(16)19(24,13-3-4-13)8-7-17-21-9-2-10-22-17/h2,5-6,9-13,18,23H,3-4H2,1H3.
What are the key properties of 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde?
6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde has a molecular weight of 352.83 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde is sourced from PubChem (CID 174424448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).