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

C20H25Cl2FN4O2 — CID 24851796

IUPAC2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)ncc3F)CC2)cc(OCC)c1Cl
InChIInChI=1S/C20H25Cl2FN4O2/c1-3-28-16-9-13(10-17(18(16)21)29-4-2)12-27-7-5-14(6-8-27)25-19-15(23)11-24-20(22)26-19/h9-11,14H,3-8,12H2,1-2H3,(H,24,25,26)
InChIKeyBPCCBRVOEWNZCH-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.80
Rot. Bonds8

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

2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine (PubChem CID 24851796) has the molecular formula C20H25Cl2FN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
PubChem CID24851796
Molecular FormulaC20H25Cl2FN4O2
Molecular Weight443.35 g/mol
Exact Mass442.13
IUPAC Name2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)ncc3F)CC2)cc(OCC)c1Cl
InChIInChI=1S/C20H25Cl2FN4O2/c1-3-28-16-9-13(10-17(18(16)21)29-4-2)12-27-7-5-14(6-8-27)25-19-15(23)11-24-20(22)26-19/h9-11,14H,3-8,12H2,1-2H3,(H,24,25,26)
InChIKeyBPCCBRVOEWNZCH-UHFFFAOYSA-N
XLogP4.80
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.80
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-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine (CID 24851796) is 2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine is CCOc1cc(CN2CCC(Nc3nc(Cl)ncc3F)CC2)cc(OCC)c1Cl.
What is the InChIKey of 2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is BPCCBRVOEWNZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2FN4O2/c1-3-28-16-9-13(10-17(18(16)21)29-4-2)12-27-7-5-14(6-8-27)25-19-15(23)11-24-20(22)26-19/h9-11,14H,3-8,12H2,1-2H3,(H,24,25,26).
What are the key properties of 2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 443.35 g/mol, XLogP of 4.80, 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-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 24851796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).