prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate

C16H15N3O2 — CID 59517613

IUPACprop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
SMILESC#CCOC(=O)c1cnc(-c2ccccc2)nc1N(C)C
InChIInChI=1S/C16H15N3O2/c1-4-10-21-16(20)13-11-17-14(18-15(13)19(2)3)12-8-6-5-7-9-12/h1,5-9,11H,10H2,2-3H3
InChIKeyADPCRPFPHJKJBJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.00
Rot. Bonds4

About prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate

prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate (PubChem CID 59517613) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
PubChem CID59517613
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Nameprop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
SMILESC#CCOC(=O)c1cnc(-c2ccccc2)nc1N(C)C
InChIInChI=1S/C16H15N3O2/c1-4-10-21-16(20)13-11-17-14(18-15(13)19(2)3)12-8-6-5-7-9-12/h1,5-9,11H,10H2,2-3H3
InChIKeyADPCRPFPHJKJBJ-UHFFFAOYSA-N
XLogP2.00
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-2-phenyl-N-propan-2-ylpyrimidine-5-carboxamide
CID 42670143
1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone
CID 59517575
ethyl 2-(4-aminophenyl)-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517572
ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate
CID 70560867
N-benzyl-4-(dimethylamino)-N-methyl-2-phenylpyrimidine-5-carboxamide
CID 42670152
ethyl 4-(dimethylamino)-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59517799
(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
CID 59517790
4-(dimethylamino)-N-(2-methylpropyl)-2-phenylpyrimidine-5-carboxamide
CID 42670139
methyl 4-(dimethylamino)-2-pyridin-4-ylpyrimidine-5-carboxylate
CID 116865102
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid
CID 82169246
4-(dimethylamino)-N-(furan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42670141

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate (CID 59517613) is prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate is C#CCOC(=O)c1cnc(-c2ccccc2)nc1N(C)C.
What is the InChIKey of prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is ADPCRPFPHJKJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-4-10-21-16(20)13-11-17-14(18-15(13)19(2)3)12-8-6-5-7-9-12/h1,5-9,11H,10H2,2-3H3.
What are the key properties of prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate?
prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 59517613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).