ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate

C20H25N5O4 — CID 109373094

IUPACethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3ccccc3OC)nc(C)n2)CC1
InChIInChI=1S/C20H25N5O4/c1-4-29-20(27)25-11-9-24(10-12-25)19(26)16-13-18(22-14(2)21-16)23-15-7-5-6-8-17(15)28-3/h5-8,13H,4,9-12H2,1-3H3,(H,21,22,23)
InChIKeyXBXCXKRDPZAPDM-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109373094) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109373094
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nameethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3ccccc3OC)nc(C)n2)CC1
InChIInChI=1S/C20H25N5O4/c1-4-29-20(27)25-11-9-24(10-12-25)19(26)16-13-18(22-14(2)21-16)23-15-7-5-6-8-17(15)28-3/h5-8,13H,4,9-12H2,1-3H3,(H,21,22,23)
InChIKeyXBXCXKRDPZAPDM-UHFFFAOYSA-N
XLogP2.45
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(6-anilino-2-methylpyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 109373077
ethyl 4-[5-(2-methoxyanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194154
ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368258
ethyl 4-[2-(2-methoxyanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261901
ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368526
azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 112847805
N-(2-ethylphenyl)-6-(2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112849362
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367377
ethyl 4-[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109365034
N-tert-butyl-6-(2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109373828
[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364363
[6-(3,4-dimethoxyanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367398

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109373094) is ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(Nc3ccccc3OC)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is XBXCXKRDPZAPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-4-29-20(27)25-11-9-24(10-12-25)19(26)16-13-18(22-14(2)21-16)23-15-7-5-6-8-17(15)28-3/h5-8,13H,4,9-12H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109373094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).