3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide

C18H23ClIN5O2 — CID 67577124

IUPAC3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide
SMILESCN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3ccc(I)c(Cl)c3)C2)N=C1N
InChIInChI=1S/C18H23ClIN5O2/c1-18(9-15(26)24(2)16(21)23-18)11-4-3-7-25(10-11)17(27)22-12-5-6-14(20)13(19)8-12/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,21,23)(H,22,27)/t11?,18-/m0/s1
InChIKeyXLTRXMFXCUSZGB-MCEAHNFKSA-N
MW503.77 g/mol
LogP3.12
Rot. Bonds2

About 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide

3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide (PubChem CID 67577124) has the molecular formula C18H23ClIN5O2 and a molecular weight of 503.77 g/mol. Its IUPAC name is 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide
PubChem CID67577124
Molecular FormulaC18H23ClIN5O2
Molecular Weight503.77 g/mol
Exact Mass503.06
IUPAC Name3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide
SMILESCN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3ccc(I)c(Cl)c3)C2)N=C1N
InChIInChI=1S/C18H23ClIN5O2/c1-18(9-15(26)24(2)16(21)23-18)11-4-3-7-25(10-11)17(27)22-12-5-6-14(20)13(19)8-12/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,21,23)(H,22,27)/t11?,18-/m0/s1
InChIKeyXLTRXMFXCUSZGB-MCEAHNFKSA-N
XLogP3.12
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.77
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide (CID 67577124) is 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide is CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3ccc(I)c(Cl)c3)C2)N=C1N.
What is the InChIKey of 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide?
The InChIKey is XLTRXMFXCUSZGB-MCEAHNFKSA-N. The full InChI is InChI=1S/C18H23ClIN5O2/c1-18(9-15(26)24(2)16(21)23-18)11-4-3-7-25(10-11)17(27)22-12-5-6-14(20)13(19)8-12/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,21,23)(H,22,27)/t11?,18-/m0/s1.
What are the key properties of 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide?
3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide has a molecular weight of 503.77 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chloro-4-iodophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 67577124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).