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

C22H22ClN5O2 — CID 137301908

IUPACN-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cnc(C4CC4)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H22ClN5O2/c1-12(2)22(30)26-9-13-3-6-17(23)16(7-13)21-27-18(8-19(29)28-21)15-10-24-20(25-11-15)14-4-5-14/h3,6-8,10-12,14H,4-5,9H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyLGDSWSBOGAYIIR-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.70
Rot. Bonds6

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

N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137301908) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137301908
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC NameN-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cnc(C4CC4)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H22ClN5O2/c1-12(2)22(30)26-9-13-3-6-17(23)16(7-13)21-27-18(8-19(29)28-21)15-10-24-20(25-11-15)14-4-5-14/h3,6-8,10-12,14H,4-5,9H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyLGDSWSBOGAYIIR-UHFFFAOYSA-N
XLogP3.70
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[5-(cyclopropylmethoxy)-2-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301877
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
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-[4-(difluoromethoxy)-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223804
N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917
N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137301987
N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide
CID 142536861
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
2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one
CID 150403621
2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301881

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137301908) is N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cnc(C4CC4)nc3)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is LGDSWSBOGAYIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-12(2)22(30)26-9-13-3-6-17(23)16(7-13)21-27-18(8-19(29)28-21)15-10-24-20(25-11-15)14-4-5-14/h3,6-8,10-12,14H,4-5,9H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 423.90 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137301908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).