N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C26H29ClN4O4 — CID 137301823

IUPACN-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCCC1(COc2ccc(-c3cc(=O)[nH]c(-c4cc(CNC(=O)C(C)C)ccc4Cl)n3)cn2)COC1
InChIInChI=1S/C26H29ClN4O4/c1-4-26(13-34-14-26)15-35-23-8-6-18(12-28-23)21-10-22(32)31-24(30-21)19-9-17(5-7-20(19)27)11-29-25(33)16(2)3/h5-10,12,16H,4,11,13-15H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyKTGQUSOLUCYJEO-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.23
Rot. Bonds9

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

N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137301823) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137301823
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC NameN-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCCC1(COc2ccc(-c3cc(=O)[nH]c(-c4cc(CNC(=O)C(C)C)ccc4Cl)n3)cn2)COC1
InChIInChI=1S/C26H29ClN4O4/c1-4-26(13-34-14-26)15-35-23-8-6-18(12-28-23)21-10-22(32)31-24(30-21)19-9-17(5-7-20(19)27)11-29-25(33)16(2)3/h5-10,12,16H,4,11,13-15H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyKTGQUSOLUCYJEO-UHFFFAOYSA-N
XLogP4.23
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917
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-[[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-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 145302672
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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301953
N-[[4-chloro-3-[4-[4-(difluoromethoxy)-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223804
2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one
CID 150403621
5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide
CID 175208680
N-[[4-chloro-3-[4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 136964706

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of 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) is N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CCC1(COc2ccc(-c3cc(=O)[nH]c(-c4cc(CNC(=O)C(C)C)ccc4Cl)n3)cn2)COC1.
What is the InChIKey of N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is KTGQUSOLUCYJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-4-26(13-34-14-26)15-35-23-8-6-18(12-28-23)21-10-22(32)31-24(30-21)19-9-17(5-7-20(19)27)11-29-25(33)16(2)3/h5-10,12,16H,4,11,13-15H2,1-3H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 497.00 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137301823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).