N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide

C26H26N4O2 — CID 142536861

IUPACN-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide
SMILESCc1ncc(CNC(=O)C(C)C)cc1-c1nc(-c2ccc(C#CC3CC3)cc2)cc(=O)[nH]1
InChIInChI=1S/C26H26N4O2/c1-16(2)26(32)28-15-20-12-22(17(3)27-14-20)25-29-23(13-24(31)30-25)21-10-8-19(9-11-21)7-6-18-4-5-18/h8-14,16,18H,4-5,15H2,1-3H3,(H,28,32)(H,29,30,31)
InChIKeyDRDQYRCSQAUEGM-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.84
Rot. Bonds5

About N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide

N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide (PubChem CID 142536861) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide
PubChem CID142536861
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC NameN-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide
SMILESCc1ncc(CNC(=O)C(C)C)cc1-c1nc(-c2ccc(C#CC3CC3)cc2)cc(=O)[nH]1
InChIInChI=1S/C26H26N4O2/c1-16(2)26(32)28-15-20-12-22(17(3)27-14-20)25-29-23(13-24(31)30-25)21-10-8-19(9-11-21)7-6-18-4-5-18/h8-14,16,18H,4-5,15H2,1-3H3,(H,28,32)(H,29,30,31)
InChIKeyDRDQYRCSQAUEGM-UHFFFAOYSA-N
XLogP3.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
CID 137301883
N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide
CID 162571228
N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301908
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide
CID 137223816
N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 145302672
N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 137301810
N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137301987
N-[[4-chloro-3-[4-[5-(cyclopropylmethoxy)-2-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301877
2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301881
2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301953
N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301823

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide (CID 142536861) is N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide is Cc1ncc(CNC(=O)C(C)C)cc1-c1nc(-c2ccc(C#CC3CC3)cc2)cc(=O)[nH]1.
What is the InChIKey of N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide?
The InChIKey is DRDQYRCSQAUEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-16(2)26(32)28-15-20-12-22(17(3)27-14-20)25-29-23(13-24(31)30-25)21-10-8-19(9-11-21)7-6-18-4-5-18/h8-14,16,18H,4-5,15H2,1-3H3,(H,28,32)(H,29,30,31).
What are the key properties of N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide?
N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide has a molecular weight of 426.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 142536861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).