ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

C16H25N5O3 — CID 109297137

IUPACethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(NC(C)CC)n2)CC1
InChIInChI=1S/C16H25N5O3/c1-4-12(3)18-15-17-7-6-13(19-15)14(22)20-8-10-21(11-9-20)16(23)24-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,17,18,19)
InChIKeyPQRYPMLIZPONMH-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.60
Rot. Bonds5

About ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109297137) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109297137
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Nameethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(NC(C)CC)n2)CC1
InChIInChI=1S/C16H25N5O3/c1-4-12(3)18-15-17-7-6-13(19-15)14(22)20-8-10-21(11-9-20)16(23)24-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,17,18,19)
InChIKeyPQRYPMLIZPONMH-UHFFFAOYSA-N
XLogP1.60
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(propan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109295181
[2-(butan-2-ylamino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109297095
ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109310281
ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109321235
ethyl 4-[4-(butan-2-ylamino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109203480
ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109304473
ethyl 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109306352
ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112883526
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109299362
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109297137) is ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccnc(NC(C)CC)n2)CC1.
What is the InChIKey of ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is PQRYPMLIZPONMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-4-12(3)18-15-17-7-6-13(19-15)14(22)20-8-10-21(11-9-20)16(23)24-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109297137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).