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

C12H19N5O3 — CID 136732583

IUPAC(2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N/N=C\c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H19N5O3/c1-4-6(2)9(13)11(19)17-14-5-8-7(3)15-12(20)16-10(8)18/h5-6,9H,4,13H2,1-3H3,(H,17,19)(H2,15,16,18,20)/b14-5-/t6-,9-/m0/s1
InChIKeyNDISRZXJUQZUQN-STBITOPISA-N
MW281.32 g/mol
LogP-0.80
Rot. Bonds5

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

(2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide (PubChem CID 136732583) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide
PubChem CID136732583
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name(2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N/N=C\c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H19N5O3/c1-4-6(2)9(13)11(19)17-14-5-8-7(3)15-12(20)16-10(8)18/h5-6,9H,4,13H2,1-3H3,(H,17,19)(H2,15,16,18,20)/b14-5-/t6-,9-/m0/s1
InChIKeyNDISRZXJUQZUQN-STBITOPISA-N
XLogP-0.80
TPSA133.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.80
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide?
The IUPAC name of (2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide (CID 136732583) is (2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide is CC[C@H](C)[C@H](N)C(=O)N/N=C\c1c(C)[nH]c(=O)[nH]c1=O.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide?
The InChIKey is NDISRZXJUQZUQN-STBITOPISA-N. The full InChI is InChI=1S/C12H19N5O3/c1-4-6(2)9(13)11(19)17-14-5-8-7(3)15-12(20)16-10(8)18/h5-6,9H,4,13H2,1-3H3,(H,17,19)(H2,15,16,18,20)/b14-5-/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide?
(2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide has a molecular weight of 281.32 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-N-[(Z)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide is sourced from PubChem (CID 136732583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).