(2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide

C15H15N5O3 — CID 99974414

IUPAC(2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide
SMILESC[C@@H](C(=O)NCc1c[nH]c(=O)[nH]c1=O)n1cnc2ccccc21
InChIInChI=1S/C15H15N5O3/c1-9(20-8-18-11-4-2-3-5-12(11)20)13(21)16-6-10-7-17-15(23)19-14(10)22/h2-5,7-9H,6H2,1H3,(H,16,21)(H2,17,19,22,23)/t9-/m0/s1
InChIKeyRIHFZGYQFNBGES-VIFPVBQESA-N
MW313.32 g/mol
LogP0.29
Rot. Bonds4

About (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide

(2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide (PubChem CID 99974414) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide
PubChem CID99974414
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name(2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide
SMILESC[C@@H](C(=O)NCc1c[nH]c(=O)[nH]c1=O)n1cnc2ccccc21
InChIInChI=1S/C15H15N5O3/c1-9(20-8-18-11-4-2-3-5-12(11)20)13(21)16-6-10-7-17-15(23)19-14(10)22/h2-5,7-9H,6H2,1H3,(H,16,21)(H2,17,19,22,23)/t9-/m0/s1
InChIKeyRIHFZGYQFNBGES-VIFPVBQESA-N
XLogP0.29
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide (CID 99974414) is (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide is C[C@@H](C(=O)NCc1c[nH]c(=O)[nH]c1=O)n1cnc2ccccc21.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide?
The InChIKey is RIHFZGYQFNBGES-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15N5O3/c1-9(20-8-18-11-4-2-3-5-12(11)20)13(21)16-6-10-7-17-15(23)19-14(10)22/h2-5,7-9H,6H2,1H3,(H,16,21)(H2,17,19,22,23)/t9-/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide?
(2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide has a molecular weight of 313.32 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]propanamide is sourced from PubChem (CID 99974414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).