methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate

C19H25N5O2 — CID 167777879

IUPACmethyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(N3CCC(N(C)C)CC3)cc2)nc1
InChIInChI=1S/C19H25N5O2/c1-23(2)16-8-10-24(11-9-16)17-6-4-15(5-7-17)22-19-20-12-14(13-21-19)18(25)26-3/h4-7,12-13,16H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyJKYLBGMCLFPBAO-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.54
Rot. Bonds5

About methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate

methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate (PubChem CID 167777879) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate
PubChem CID167777879
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Namemethyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(N3CCC(N(C)C)CC3)cc2)nc1
InChIInChI=1S/C19H25N5O2/c1-23(2)16-8-10-24(11-9-16)17-6-4-15(5-7-17)22-19-20-12-14(13-21-19)18(25)26-3/h4-7,12-13,16H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyJKYLBGMCLFPBAO-UHFFFAOYSA-N
XLogP2.54
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729690
N-(2-methoxyethyl)-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidine-5-carboxamide
CID 109251444
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
2-(4-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
[4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone
CID 166636063
N,N-diethyl-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109262419
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261137
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
1-[4-(pyrimidin-2-ylamino)phenyl]piperidin-4-ol
CID 123614324
methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
CID 90419055

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate (CID 167777879) is methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2ccc(N3CCC(N(C)C)CC3)cc2)nc1.
What is the InChIKey of methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate?
The InChIKey is JKYLBGMCLFPBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-23(2)16-8-10-24(11-9-16)17-6-4-15(5-7-17)22-19-20-12-14(13-21-19)18(25)26-3/h4-7,12-13,16H,8-11H2,1-3H3,(H,20,21,22).
What are the key properties of methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate?
methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 167777879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).