ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

C18H22N6O3 — CID 53143935

IUPACethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIInChI=1S/C18H22N6O3/c1-2-27-18(26)24-10-8-23(9-11-24)17-20-12-14(15(19)22-17)16(25)21-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,21,25)(H2,19,20,22)
InChIKeyCKYZIZADCYQEMU-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.59
Rot. Bonds4

About ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 53143935) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID53143935
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Nameethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIInChI=1S/C18H22N6O3/c1-2-27-18(26)24-10-8-23(9-11-24)17-20-12-14(15(19)22-17)16(25)21-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,21,25)(H2,19,20,22)
InChIKeyCKYZIZADCYQEMU-UHFFFAOYSA-N
XLogP1.59
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 53143935) is ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1.
What is the InChIKey of ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is CKYZIZADCYQEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-2-27-18(26)24-10-8-23(9-11-24)17-20-12-14(15(19)22-17)16(25)21-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,21,25)(H2,19,20,22).
What are the key properties of ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 53143935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).