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

C22H31ClN4O4 — CID 175736555

IUPACtert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESC[C@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(N)c3Cl)N=C2NC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C22H31ClN4O4/c1-13-11-14(9-10-30-13)27-17(28)12-22(5,15-7-6-8-16(24)18(15)23)26-19(27)25-20(29)31-21(2,3)4/h6-8,13-14H,9-12,24H2,1-5H3,(H,25,26,29)/t13-,14+,22-/m0/s1
InChIKeyFZVZUROOUABSEF-VVYDWRJNSA-N
MW450.97 g/mol
LogP3.82
Rot. Bonds2

About 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

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 (PubChem CID 175736555) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID175736555
Molecular FormulaC22H31ClN4O4
Molecular Weight450.97 g/mol
Exact Mass450.20
IUPAC Nametert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESC[C@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(N)c3Cl)N=C2NC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C22H31ClN4O4/c1-13-11-14(9-10-30-13)27-17(28)12-22(5,15-7-6-8-16(24)18(15)23)26-19(27)25-20(29)31-21(2,3)4/h6-8,13-14H,9-12,24H2,1-5H3,(H,25,26,29)/t13-,14+,22-/m0/s1
InChIKeyFZVZUROOUABSEF-VVYDWRJNSA-N
XLogP3.82
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(N)c3Cl)N=C2NC(=O)OC(C)(C)C)CCO1.
What is the InChIKey of 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?
The InChIKey is FZVZUROOUABSEF-VVYDWRJNSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c1-13-11-14(9-10-30-13)27-17(28)12-22(5,15-7-6-8-16(24)18(15)23)26-19(27)25-20(29)31-21(2,3)4/h6-8,13-14H,9-12,24H2,1-5H3,(H,25,26,29)/t13-,14+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.97 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175736555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).