N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine

C20H27ClN4O3 — CID 68783668

IUPACN-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(OC)cc(OC)n3)CC2)ccc1Cl
InChIInChI=1S/C20H27ClN4O3/c1-4-28-17-11-14(5-6-16(17)21)13-25-9-7-15(8-10-25)22-20-23-18(26-2)12-19(24-20)27-3/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,22,23,24)
InChIKeyCOGZOFRSWKNRPV-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.62
Rot. Bonds8

About N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine

N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine (PubChem CID 68783668) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine
PubChem CID68783668
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC NameN-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(OC)cc(OC)n3)CC2)ccc1Cl
InChIInChI=1S/C20H27ClN4O3/c1-4-28-17-11-14(5-6-16(17)21)13-25-9-7-15(8-10-25)22-20-23-18(26-2)12-19(24-20)27-3/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,22,23,24)
InChIKeyCOGZOFRSWKNRPV-UHFFFAOYSA-N
XLogP3.62
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine (CID 68783668) is N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine is CCOc1cc(CN2CCC(Nc3nc(OC)cc(OC)n3)CC2)ccc1Cl.
What is the InChIKey of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is COGZOFRSWKNRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-4-28-17-11-14(5-6-16(17)21)13-25-9-7-15(8-10-25)22-20-23-18(26-2)12-19(24-20)27-3/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,22,23,24).
What are the key properties of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine?
N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 406.91 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 68783668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).