(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide

C20H25N5O4 — CID 156586551

IUPAC(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1C(=O)CO[C@H](C(=O)NCCc2nc(N)cc(=O)[nH]2)[C@H]1c1ccccc1
InChIInChI=1S/C20H25N5O4/c1-12(2)25-17(27)11-29-19(18(25)13-6-4-3-5-7-13)20(28)22-9-8-15-23-14(21)10-16(26)24-15/h3-7,10,12,18-19H,8-9,11H2,1-2H3,(H,22,28)(H3,21,23,24,26)/t18-,19+/m1/s1
InChIKeyDUPSEDBRGBRNDS-MOPGFXCFSA-N
MW399.45 g/mol
LogP0.39
Rot. Bonds6

About (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide

(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide (PubChem CID 156586551) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
PubChem CID156586551
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1C(=O)CO[C@H](C(=O)NCCc2nc(N)cc(=O)[nH]2)[C@H]1c1ccccc1
InChIInChI=1S/C20H25N5O4/c1-12(2)25-17(27)11-29-19(18(25)13-6-4-3-5-7-13)20(28)22-9-8-15-23-14(21)10-16(26)24-15/h3-7,10,12,18-19H,8-9,11H2,1-2H3,(H,22,28)(H3,21,23,24,26)/t18-,19+/m1/s1
InChIKeyDUPSEDBRGBRNDS-MOPGFXCFSA-N
XLogP0.39
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide (CID 156586551) is (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide is CC(C)N1C(=O)CO[C@H](C(=O)NCCc2nc(N)cc(=O)[nH]2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The InChIKey is DUPSEDBRGBRNDS-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12(2)25-17(27)11-29-19(18(25)13-6-4-3-5-7-13)20(28)22-9-8-15-23-14(21)10-16(26)24-15/h3-7,10,12,18-19H,8-9,11H2,1-2H3,(H,22,28)(H3,21,23,24,26)/t18-,19+/m1/s1.
What are the key properties of (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide is sourced from PubChem (CID 156586551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).