N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide

C21H26N4O4S — CID 170718171

IUPACN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide
SMILESCCN(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)c(Oc2ccccc2)n1
InChIInChI=1S/C21H26N4O4S/c1-4-25(2)21-22-14-17(20(24-21)29-16-8-6-5-7-9-16)19(26)23-18(15-10-11-15)12-13-30(3,27)28/h5-9,12-15,18H,4,10-11H2,1-3H3,(H,23,26)/b13-12+/t18-/m1/s1
InChIKeyIGYLRHVYIXXKCV-QFQMRYFISA-N
MW430.53 g/mol
LogP2.79
Rot. Bonds9

About N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide

N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide (PubChem CID 170718171) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide
PubChem CID170718171
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide
SMILESCCN(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)c(Oc2ccccc2)n1
InChIInChI=1S/C21H26N4O4S/c1-4-25(2)21-22-14-17(20(24-21)29-16-8-6-5-7-9-16)19(26)23-18(15-10-11-15)12-13-30(3,27)28/h5-9,12-15,18H,4,10-11H2,1-3H3,(H,23,26)/b13-12+/t18-/m1/s1
InChIKeyIGYLRHVYIXXKCV-QFQMRYFISA-N
XLogP2.79
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide (CID 170718171) is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide is CCN(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)c(Oc2ccccc2)n1.
What is the InChIKey of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is IGYLRHVYIXXKCV-QFQMRYFISA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-25(2)21-22-14-17(20(24-21)29-16-8-6-5-7-9-16)19(26)23-18(15-10-11-15)12-13-30(3,27)28/h5-9,12-15,18H,4,10-11H2,1-3H3,(H,23,26)/b13-12+/t18-/m1/s1.
What are the key properties of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide?
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 170718171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).