(4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

C21H25FN4O2 — CID 10178067

IUPAC(4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(C2CC2)cc1)N1CCC(CNc2ncc(F)cn2)CC1
InChIInChI=1S/C21H25FN4O2/c22-19-12-24-20(25-13-19)23-11-15-7-9-26(10-8-15)21(27)28-14-16-1-3-17(4-2-16)18-5-6-18/h1-4,12-13,15,18H,5-11,14H2,(H,23,24,25)
InChIKeyVAWDNPHZWRMZSS-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.95
Rot. Bonds6

About (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

(4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 10178067) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID10178067
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name(4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(C2CC2)cc1)N1CCC(CNc2ncc(F)cn2)CC1
InChIInChI=1S/C21H25FN4O2/c22-19-12-24-20(25-13-19)23-11-15-7-9-26(10-8-15)21(27)28-14-16-1-3-17(4-2-16)18-5-6-18/h1-4,12-13,15,18H,5-11,14H2,(H,23,24,25)
InChIKeyVAWDNPHZWRMZSS-UHFFFAOYSA-N
XLogP3.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 10178067) is (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is O=C(OCc1ccc(C2CC2)cc1)N1CCC(CNc2ncc(F)cn2)CC1.
What is the InChIKey of (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is VAWDNPHZWRMZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-19-12-24-20(25-13-19)23-11-15-7-9-26(10-8-15)21(27)28-14-16-1-3-17(4-2-16)18-5-6-18/h1-4,12-13,15,18H,5-11,14H2,(H,23,24,25).
What are the key properties of (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
(4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropylphenyl)methyl 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10178067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).