4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine

C21H23N7O3S — CID 174111618

IUPAC4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCOCc1cccc(C/N=C/C(=NN)c2cc(-c3cccc(S(C)(=O)=O)c3)nc(N)n2)n1
InChIInChI=1S/C21H23N7O3S/c1-31-13-16-7-4-6-15(25-16)11-24-12-20(28-23)19-10-18(26-21(22)27-19)14-5-3-8-17(9-14)32(2,29)30/h3-10,12H,11,13,23H2,1-2H3,(H2,22,26,27)/b24-12+,28-20?
InChIKeyUQRYMTQNKOBORL-AHMHFDSUSA-N
MW453.53 g/mol
LogP1.60
Rot. Bonds8

About 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine

4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 174111618) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID174111618
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCOCc1cccc(C/N=C/C(=NN)c2cc(-c3cccc(S(C)(=O)=O)c3)nc(N)n2)n1
InChIInChI=1S/C21H23N7O3S/c1-31-13-16-7-4-6-15(25-16)11-24-12-20(28-23)19-10-18(26-21(22)27-19)14-5-3-8-17(9-14)32(2,29)30/h3-10,12H,11,13,23H2,1-2H3,(H2,22,26,27)/b24-12+,28-20?
InChIKeyUQRYMTQNKOBORL-AHMHFDSUSA-N
XLogP1.60
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-((3-methylbut-2-enyloxy)methyl)pyrimidine-2,4-diamine
CID 11431274
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-(isopentyloxymethyl)pyrimidine-2,4-diamine
CID 11190594
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-(methoxymethyl)pyrimidine-2,4-diamine
CID 44409998
5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71135255
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-((pyridin-3-ylmethoxy)methyl)pyrimidine-2,4-diamine
CID 44409678
4-(ethoxymethyl)-6-[1-(4-fluorophenyl)ethenyl]-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 91352267
4-(2,3-Difluorophenyl)-6-[4-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 135241033
4-[2-[[6-(Methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 173771922
4-(2-Fluorophenyl)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine
CID 174111296
4-[3-(Methylamino)azetidin-1-yl]-6-[(3-methylsulfonylphenyl)methoxymethyl]pyrimidin-2-amine
CID 44198392
3-Methyl-2-[2-(3-methylsulfonylphenyl)morpholin-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one
CID 57798895
5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71135257

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine (CID 174111618) is 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine is COCc1cccc(C/N=C/C(=NN)c2cc(-c3cccc(S(C)(=O)=O)c3)nc(N)n2)n1.
What is the InChIKey of 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is UQRYMTQNKOBORL-AHMHFDSUSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-31-13-16-7-4-6-15(25-16)11-24-12-20(28-23)19-10-18(26-21(22)27-19)14-5-3-8-17(9-14)32(2,29)30/h3-10,12H,11,13,23H2,1-2H3,(H2,22,26,27)/b24-12+,28-20?.
What are the key properties of 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine?
4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 453.53 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 174111618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).