2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one

C19H18ClN5O2 — CID 163986735

IUPAC2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one
SMILESC=C1C(=O)NC(C)(c2ccc(Cl)cc2)N1C(=O)/C(=C\C)Nc1ccncn1
InChIInChI=1S/C19H18ClN5O2/c1-4-15(23-16-9-10-21-11-22-16)18(27)25-12(2)17(26)24-19(25,3)13-5-7-14(20)8-6-13/h4-11H,2H2,1,3H3,(H,24,26)(H,21,22,23)/b15-4+
InChIKeyTWZPFYCIEHHROR-SYZQJQIISA-N
MW383.84 g/mol
LogP2.79
Rot. Bonds4

About 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one

2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one (PubChem CID 163986735) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one
PubChem CID163986735
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one
SMILESC=C1C(=O)NC(C)(c2ccc(Cl)cc2)N1C(=O)/C(=C\C)Nc1ccncn1
InChIInChI=1S/C19H18ClN5O2/c1-4-15(23-16-9-10-21-11-22-16)18(27)25-12(2)17(26)24-19(25,3)13-5-7-14(20)8-6-13/h4-11H,2H2,1,3H3,(H,24,26)(H,21,22,23)/b15-4+
InChIKeyTWZPFYCIEHHROR-SYZQJQIISA-N
XLogP2.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-hydroxy-3-methyl-6-(pyrimidin-4-ylamino)-2,5-dihydroimidazo[1,5-a]pyridin-1-one
CID 142483379
1-(4-chlorophenyl)-N-pyrimidin-4-ylcyclopropane-1-carboxamide
CID 110464732
3-methyl-3-pyridin-2-yl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 118598882
(E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal
CID 139387385
N-pyrimidin-4-ylacetamide;hydrochloride
CID 126797028
5-chloro-2-hydroxy-N-pyrimidin-4-ylbenzamide
CID 156706077
1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-pyrimidin-4-ylurea
CID 125141657
6-chloro-3-(3,5-difluorophenyl)-3-methyl-2H-imidazo[1,5-a]pyridine-1,5-dione;5-chloro-6-oxo-1H-pyridine-2-carboxamide;1-(3,5-difluorophenyl)ethanone;3-(3,5-difluorophenyl)-3-methyl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione;pyrimidin-4-amine
CID 159840963
tert-butyl N-methyl-N-[[3-methyl-1,5-dioxo-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridin-3-yl]methyl]carbamate
CID 118598793
6-bromo-8-chloro-3-methyl-3-pyridin-3-yl-2H-imidazo[1,5-a]pyridine-1,5-dione;5-bromo-3-chloro-6-oxo-1H-pyridine-2-carboxamide;bis(8-chloro-3-methyl-3-pyridin-3-yl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione);1-pyridin-3-ylethanone;pyrimidin-4-amine
CID 161339790
N-(2,2,3,3-tetramethylcyclopropyl)pyrimidin-4-amine
CID 79362243
3,3,8-trimethyl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 160750705

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one (CID 163986735) is 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one is C=C1C(=O)NC(C)(c2ccc(Cl)cc2)N1C(=O)/C(=C\C)Nc1ccncn1.
What is the InChIKey of 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one?
The InChIKey is TWZPFYCIEHHROR-SYZQJQIISA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-4-15(23-16-9-10-21-11-22-16)18(27)25-12(2)17(26)24-19(25,3)13-5-7-14(20)8-6-13/h4-11H,2H2,1,3H3,(H,24,26)(H,21,22,23)/b15-4+.
What are the key properties of 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one?
2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one has a molecular weight of 383.84 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one is sourced from PubChem (CID 163986735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).