N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide

C23H34ClN5O3 — CID 166935424

IUPACN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide
SMILESC[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)CCCN(C)C)c3Cl)N=C2N)CCO1
InChIInChI=1S/C23H34ClN5O3/c1-15-13-16(10-12-32-15)29-20(31)14-23(2,27-22(29)25)17-7-5-8-18(21(17)24)26-19(30)9-6-11-28(3)4/h5,7-8,15-16H,6,9-14H2,1-4H3,(H2,25,27)(H,26,30)/t15-,16-,23+/m1/s1
InChIKeyLICSGNMYAUOITP-LNPFQXMTSA-N
MW464.01 g/mol
LogP2.95
Rot. Bonds7

About N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide

N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide (PubChem CID 166935424) has the molecular formula C23H34ClN5O3 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide
PubChem CID166935424
Molecular FormulaC23H34ClN5O3
Molecular Weight464.01 g/mol
Exact Mass463.24
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide
SMILESC[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)CCCN(C)C)c3Cl)N=C2N)CCO1
InChIInChI=1S/C23H34ClN5O3/c1-15-13-16(10-12-32-15)29-20(31)14-23(2,27-22(29)25)17-7-5-8-18(21(17)24)26-19(30)9-6-11-28(3)4/h5,7-8,15-16H,6,9-14H2,1-4H3,(H2,25,27)(H,26,30)/t15-,16-,23+/m1/s1
InChIKeyLICSGNMYAUOITP-LNPFQXMTSA-N
XLogP2.95
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide with MolForge

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Related Compounds

N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 166935585
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 166935413
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chloro-2-fluorobenzamide;hydrochloride
CID 175770736
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide
CID 166935410
N-[3-[(4S)-2-amino-4-methyl-1-[(2S,4S)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3,5,7-trifluoroadamantane-1-carboxamide
CID 162679546
tert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 175736555
N-[3-[(4S)-2-amino-4-methyl-6-oxo-1-[(2R,4S)-2-(trifluoromethyl)oxan-4-yl]-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935468
benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 175736563
(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one
CID 139574306
N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935411
(6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one
CID 167534498
[(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 174057627

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide (CID 166935424) is N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide is C[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)CCCN(C)C)c3Cl)N=C2N)CCO1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide?
The InChIKey is LICSGNMYAUOITP-LNPFQXMTSA-N. The full InChI is InChI=1S/C23H34ClN5O3/c1-15-13-16(10-12-32-15)29-20(31)14-23(2,27-22(29)25)17-7-5-8-18(21(17)24)26-19(30)9-6-11-28(3)4/h5,7-8,15-16H,6,9-14H2,1-4H3,(H2,25,27)(H,26,30)/t15-,16-,23+/m1/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide?
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide has a molecular weight of 464.01 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 166935424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).