N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide

C20H26N6O5S — CID 143853408

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide
SMILESCN/C=C\C(N)=N\C(=O)c1nc(NC(C)COC)cc(Oc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H26N6O5S/c1-13(12-30-3)23-17-11-18(31-14-5-7-15(8-6-14)32(4,28)29)26-19(25-17)20(27)24-16(21)9-10-22-2/h5-11,13,22H,12H2,1-4H3,(H2,21,24,27)(H,23,25,26)/b10-9-
InChIKeyVKDLKRVHAZOSKV-KTKRTIGZSA-N
MW462.53 g/mol
LogP1.35
Rot. Bonds10

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide (PubChem CID 143853408) has the molecular formula C20H26N6O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide
PubChem CID143853408
Molecular FormulaC20H26N6O5S
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide
SMILESCN/C=C\C(N)=N\C(=O)c1nc(NC(C)COC)cc(Oc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H26N6O5S/c1-13(12-30-3)23-17-11-18(31-14-5-7-15(8-6-14)32(4,28)29)26-19(25-17)20(27)24-16(21)9-10-22-2/h5-11,13,22H,12H2,1-4H3,(H2,21,24,27)(H,23,25,26)/b10-9-
InChIKeyVKDLKRVHAZOSKV-KTKRTIGZSA-N
XLogP1.35
TPSA157.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide
CID 143853409
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide
CID 143853396
4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid
CID 67486111
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-[methyl(2-methylpropyl)amino]-6-phenoxypyridine-4-carboxamide
CID 143853407
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235
N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
CID 80875303
2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-6-(4-methylsulfonylphenoxy)pyridine-4-carboxamide
CID 67489794
methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
CID 143092261
methyl 6-(4-methylsulfonylphenoxy)pyrazine-2-carboxylate
CID 66458474
N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
CID 80875896
2-methyl-3-(methylamino)-N-[2-(4-methylsulfonylphenoxy)ethyl]propanamide
CID 119777480
CID 143211963
CID 143211963

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide (CID 143853408) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide is CN/C=C\C(N)=N\C(=O)c1nc(NC(C)COC)cc(Oc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide?
The InChIKey is VKDLKRVHAZOSKV-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H26N6O5S/c1-13(12-30-3)23-17-11-18(31-14-5-7-15(8-6-14)32(4,28)29)26-19(25-17)20(27)24-16(21)9-10-22-2/h5-11,13,22H,12H2,1-4H3,(H2,21,24,27)(H,23,25,26)/b10-9-.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide is sourced from PubChem (CID 143853408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).