N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine

C31H45ClN8O — CID 68966249

IUPACN-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(C)cc(C)n3)CC2)ccc1Cl.Cc1cc(C)nc(NC2CCNCC2)n1
InChIInChI=1S/C20H27ClN4O.C11H18N4/c1-4-26-19-12-16(5-6-18(19)21)13-25-9-7-17(8-10-25)24-20-22-14(2)11-15(3)23-20;1-8-7-9(2)14-11(13-8)15-10-3-5-12-6-4-10/h5-6,11-12,17H,4,7-10,13H2,1-3H3,(H,22,23,24);7,10,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyQOPQRTMAGBXFIL-UHFFFAOYSA-N
MW581.21 g/mol
LogP5.48
Rot. Bonds8

About N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine

N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine (PubChem CID 68966249) has the molecular formula C31H45ClN8O and a molecular weight of 581.21 g/mol. Its IUPAC name is N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine
PubChem CID68966249
Molecular FormulaC31H45ClN8O
Molecular Weight581.21 g/mol
Exact Mass580.34
IUPAC NameN-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(C)cc(C)n3)CC2)ccc1Cl.Cc1cc(C)nc(NC2CCNCC2)n1
InChIInChI=1S/C20H27ClN4O.C11H18N4/c1-4-26-19-12-16(5-6-18(19)21)13-25-9-7-17(8-10-25)24-20-22-14(2)11-15(3)23-20;1-8-7-9(2)14-11(13-8)15-10-3-5-12-6-4-10/h5-6,11-12,17H,4,7-10,13H2,1-3H3,(H,22,23,24);7,10,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyQOPQRTMAGBXFIL-UHFFFAOYSA-N
XLogP5.48
TPSA100.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.21
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine (CID 68966249) is N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine is CCOc1cc(CN2CCC(Nc3nc(C)cc(C)n3)CC2)ccc1Cl.Cc1cc(C)nc(NC2CCNCC2)n1.
What is the InChIKey of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine?
The InChIKey is QOPQRTMAGBXFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O.C11H18N4/c1-4-26-19-12-16(5-6-18(19)21)13-25-9-7-17(8-10-25)24-20-22-14(2)11-15(3)23-20;1-8-7-9(2)14-11(13-8)15-10-3-5-12-6-4-10/h5-6,11-12,17H,4,7-10,13H2,1-3H3,(H,22,23,24);7,10,12H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine?
N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine has a molecular weight of 581.21 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 68966249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).