2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine

C20H26ClFN4O2 — CID 87286642

IUPAC2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)ncc3F)CC2)cc(OCC)c1
InChIInChI=1S/C20H26ClFN4O2/c1-3-27-16-9-14(10-17(11-16)28-4-2)13-26-7-5-15(6-8-26)24-19-18(22)12-23-20(21)25-19/h9-12,15H,3-8,13H2,1-2H3,(H,23,24,25)
InChIKeySDSBKOKVUHVECD-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.14
Rot. Bonds8

About 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine

2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine (PubChem CID 87286642) has the molecular formula C20H26ClFN4O2 and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
PubChem CID87286642
Molecular FormulaC20H26ClFN4O2
Molecular Weight408.91 g/mol
Exact Mass408.17
IUPAC Name2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)ncc3F)CC2)cc(OCC)c1
InChIInChI=1S/C20H26ClFN4O2/c1-3-27-16-9-14(10-17(11-16)28-4-2)13-26-7-5-15(6-8-26)24-19-18(22)12-23-20(21)25-19/h9-12,15H,3-8,13H2,1-2H3,(H,23,24,25)
InChIKeySDSBKOKVUHVECD-UHFFFAOYSA-N
XLogP4.14
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine (CID 87286642) is 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine is CCOc1cc(CN2CCC(Nc3nc(Cl)ncc3F)CC2)cc(OCC)c1.
What is the InChIKey of 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is SDSBKOKVUHVECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O2/c1-3-27-16-9-14(10-17(11-16)28-4-2)13-26-7-5-15(6-8-26)24-19-18(22)12-23-20(21)25-19/h9-12,15H,3-8,13H2,1-2H3,(H,23,24,25).
What are the key properties of 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 408.91 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 87286642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).