ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C19H22FN5O3 — CID 10249602

IUPACethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1
InChIInChI=1S/C19H22FN5O3/c1-2-28-19(27)25-9-7-12(8-10-25)23-18-22-11-14(17(21)24-18)16(26)13-5-3-4-6-15(13)20/h3-6,11-12H,2,7-10H2,1H3,(H3,21,22,23,24)
InChIKeyGZGRBXHWGKYVRJ-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.46
Rot. Bonds5

About ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 10249602) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID10249602
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Nameethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1
InChIInChI=1S/C19H22FN5O3/c1-2-28-19(27)25-9-7-12(8-10-25)23-18-22-11-14(17(21)24-18)16(26)13-5-3-4-6-15(13)20/h3-6,11-12H,2,7-10H2,1H3,(H3,21,22,23,24)
InChIKeyGZGRBXHWGKYVRJ-UHFFFAOYSA-N
XLogP2.46
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.46
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-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 10249602) is ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1.
What is the InChIKey of ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GZGRBXHWGKYVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-2-28-19(27)25-9-7-12(8-10-25)23-18-22-11-14(17(21)24-18)16(26)13-5-3-4-6-15(13)20/h3-6,11-12H,2,7-10H2,1H3,(H3,21,22,23,24).
What are the key properties of ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 2.46, 5 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-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 10249602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).