methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate

C16H17N3O3 — CID 54305941

IUPACmethyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate
SMILESCOC=C(C(=O)OC)N(C)c1nccc(-c2ccccc2)n1
InChIInChI=1S/C16H17N3O3/c1-19(14(11-21-2)15(20)22-3)16-17-10-9-13(18-16)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeySHMOMQQVCXDPML-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.24
Rot. Bonds5

About methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate

methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate (PubChem CID 54305941) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate
PubChem CID54305941
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namemethyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate
SMILESCOC=C(C(=O)OC)N(C)c1nccc(-c2ccccc2)n1
InChIInChI=1S/C16H17N3O3/c1-19(14(11-21-2)15(20)22-3)16-17-10-9-13(18-16)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeySHMOMQQVCXDPML-UHFFFAOYSA-N
XLogP2.24
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
CID 14748505
N-methyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)pyrimidin-2-amine
CID 59235716
methyl 2-(N-methyl-4-phenylanilino)-2-oxoacetate
CID 115142268
methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate
CID 54423458
4-(6-methoxy-3-pyridinyl)-N-methyl-N-phenylpyrimidin-2-amine
CID 170970474
4-phenylpyrimidine-2-carboxamide
CID 68541218
3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
CID 84610487
N-benzoyl-N-(4-pyridin-3-ylpyrimidin-2-yl)benzamide
CID 46224440
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
2,4-diphenylpyrimidine;yttrium
CID 59738567
N-methyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)pyrimidin-2-amine;4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrimidin-2-amine
CID 158755006
methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate
CID 167991231

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate (CID 54305941) is methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate is COC=C(C(=O)OC)N(C)c1nccc(-c2ccccc2)n1.
What is the InChIKey of methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate?
The InChIKey is SHMOMQQVCXDPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-19(14(11-21-2)15(20)22-3)16-17-10-9-13(18-16)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate?
methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate has a molecular weight of 299.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 54305941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).