N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide

C20H21ClFN7O2 — CID 53358008

IUPACN-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide
SMILESC=C(CN(C)C)C(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H21ClFN7O2/c1-11(8-29(2)3)19(30)24-7-13-9-31-20(28-13)16-17(23)25-10-26-18(16)27-12-4-5-15(22)14(21)6-12/h4-6,9-10H,1,7-8H2,2-3H3,(H,24,30)(H3,23,25,26,27)
InChIKeyYECYNESAPKPJDG-UHFFFAOYSA-N
MW445.89 g/mol
LogP2.98
Rot. Bonds8

About N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide

N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide (PubChem CID 53358008) has the molecular formula C20H21ClFN7O2 and a molecular weight of 445.89 g/mol. Its IUPAC name is N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide
PubChem CID53358008
Molecular FormulaC20H21ClFN7O2
Molecular Weight445.89 g/mol
Exact Mass445.14
IUPAC NameN-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide
SMILESC=C(CN(C)C)C(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H21ClFN7O2/c1-11(8-29(2)3)19(30)24-7-13-9-31-20(28-13)16-17(23)25-10-26-18(16)27-12-4-5-15(22)14(21)6-12/h4-6,9-10H,1,7-8H2,2-3H3,(H,24,30)(H3,23,25,26,27)
InChIKeyYECYNESAPKPJDG-UHFFFAOYSA-N
XLogP2.98
TPSA122.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
CID 53357891
N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
CID 53358704
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434081
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830
N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150738
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153099
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
6-N-(3-chloro-4-fluorophenyl)-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19149642
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
CID 18967295

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide?
The IUPAC name of N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide (CID 53358008) is N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide is C=C(CN(C)C)C(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide?
The InChIKey is YECYNESAPKPJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7O2/c1-11(8-29(2)3)19(30)24-7-13-9-31-20(28-13)16-17(23)25-10-26-18(16)27-12-4-5-15(22)14(21)6-12/h4-6,9-10H,1,7-8H2,2-3H3,(H,24,30)(H3,23,25,26,27).
What are the key properties of N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide?
N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide has a molecular weight of 445.89 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide is sourced from PubChem (CID 53358008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).