(2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide

C15H17N5O3 — CID 936687

IUPAC(2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1C=NNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C15H17N5O3/c1-9-11(13(21)19-15(23)18-9)8-17-20-14(22)12(16)7-10-5-3-2-4-6-10/h2-6,8,12H,7,16H2,1H3,(H,20,22)(H2,18,19,21,23)/t12-/m0/s1
InChIKeyIEXUGUYYLXFHNR-LBPRGKRZSA-N
MW315.33 g/mol
LogP-0.61
Rot. Bonds5

About (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide

(2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide (PubChem CID 936687) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide
PubChem CID936687
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1C=NNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C15H17N5O3/c1-9-11(13(21)19-15(23)18-9)8-17-20-14(22)12(16)7-10-5-3-2-4-6-10/h2-6,8,12H,7,16H2,1H3,(H,20,22)(H2,18,19,21,23)/t12-/m0/s1
InChIKeyIEXUGUYYLXFHNR-LBPRGKRZSA-N
XLogP-0.61
TPSA133.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]azanium
CID 4920974
tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4872229
(2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide
CID 136732583
(2S)-2-amino-3-methyl-N-[(E)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide
CID 135651544
2-amino-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 177413584
methyl N-[(E)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]carbamate
CID 135710723
2-amino-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 164718436
2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287725
(2S)-2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287274
methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 136700661
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide (CID 936687) is (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide is Cc1[nH]c(=O)[nH]c(=O)c1C=NNC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide?
The InChIKey is IEXUGUYYLXFHNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9-11(13(21)19-15(23)18-9)8-17-20-14(22)12(16)7-10-5-3-2-4-6-10/h2-6,8,12H,7,16H2,1H3,(H,20,22)(H2,18,19,21,23)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide?
(2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide has a molecular weight of 315.33 g/mol, XLogP of -0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 936687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).