5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

C19H27N5O3 — CID 135842130

IUPAC5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCCN(CC)CCN/N=C(\C)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N5O3/c1-5-23(6-2)12-11-20-22-14(4)16-17(25)21-19(27)24(18(16)26)15-10-8-7-9-13(15)3/h7-10,20,26H,5-6,11-12H2,1-4H3,(H,21,25,27)/b22-14+
InChIKeyZGGCTUZLBJWLKG-HYARGMPZSA-N
MW373.46 g/mol
LogP1.20
Rot. Bonds8

About 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 135842130) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
PubChem CID135842130
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCCN(CC)CCN/N=C(\C)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N5O3/c1-5-23(6-2)12-11-20-22-14(4)16-17(25)21-19(27)24(18(16)26)15-10-8-7-9-13(15)3/h7-10,20,26H,5-6,11-12H2,1-4H3,(H,21,25,27)/b22-14+
InChIKeyZGGCTUZLBJWLKG-HYARGMPZSA-N
XLogP1.20
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[N-[2-(diethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3798909
5-(N-anilino-C-methylcarbonimidoyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3722604
1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3662259
5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135821934
6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione
CID 135896413
4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
CID 3744281
5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3799458
N-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]pentanamide
CID 135475766
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3725324
1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea
CID 135606334
6-hydroxy-5-[(E)-C-methyl-N-(2-methylanilino)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 135679843
N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide
CID 3723455

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 135842130) is 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is CCN(CC)CCN/N=C(\C)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is ZGGCTUZLBJWLKG-HYARGMPZSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-5-23(6-2)12-11-20-22-14(4)16-17(25)21-19(27)24(18(16)26)15-10-8-7-9-13(15)3/h7-10,20,26H,5-6,11-12H2,1-4H3,(H,21,25,27)/b22-14+.
What are the key properties of 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 373.46 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135842130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).