4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide

C20H26N4O5 — CID 122425098

IUPAC4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide
SMILESC[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(C(=O)NCCCc2ccccc2)c(N)nc1=O
InChIInChI=1S/C20H26N4O5/c1-12-16(26)15(11-25)29-19(12)24-10-14(17(21)23-20(24)28)18(27)22-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10,12,15-16,19,25-26H,5,8-9,11H2,1H3,(H,22,27)(H2,21,23,28)/t12-,15+,16?,19+/m0/s1
InChIKeyBBQUUHMLIKLRGB-NLURFRCDSA-N
MW402.45 g/mol
LogP0.07
Rot. Bonds7

About 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide

4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide (PubChem CID 122425098) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide
PubChem CID122425098
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide
SMILESC[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(C(=O)NCCCc2ccccc2)c(N)nc1=O
InChIInChI=1S/C20H26N4O5/c1-12-16(26)15(11-25)29-19(12)24-10-14(17(21)23-20(24)28)18(27)22-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10,12,15-16,19,25-26H,5,8-9,11H2,1H3,(H,22,27)(H2,21,23,28)/t12-,15+,16?,19+/m0/s1
InChIKeyBBQUUHMLIKLRGB-NLURFRCDSA-N
XLogP0.07
TPSA139.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide (CID 122425098) is 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide is C[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(C(=O)NCCCc2ccccc2)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide?
The InChIKey is BBQUUHMLIKLRGB-NLURFRCDSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-12-16(26)15(11-25)29-19(12)24-10-14(17(21)23-20(24)28)18(27)22-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10,12,15-16,19,25-26H,5,8-9,11H2,1H3,(H,22,27)(H2,21,23,28)/t12-,15+,16?,19+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide?
4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxo-N-(3-phenylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 122425098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).