N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine

C33H49ClN8O2 — CID 68963789

IUPACN-[1-[(4-chloro-3,5-diethoxyphenyl)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)cc(OCC)c1Cl.Cc1cc(C)nc(NC2CCNCC2)n1
InChIInChI=1S/C22H31ClN4O2.C11H18N4/c1-5-28-19-12-17(13-20(21(19)23)29-6-2)14-27-9-7-18(8-10-27)26-22-24-15(3)11-16(4)25-22;1-8-7-9(2)14-11(13-8)15-10-3-5-12-6-4-10/h11-13,18H,5-10,14H2,1-4H3,(H,24,25,26);7,10,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyIZJOOIWVYDLJMS-UHFFFAOYSA-N
MW625.26 g/mol
LogP5.88
Rot. Bonds10

About N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine

N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine (PubChem CID 68963789) has the molecular formula C33H49ClN8O2 and a molecular weight of 625.26 g/mol. Its IUPAC name is N-[1-[(4-chloro-3,5-diethoxyphenyl)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-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine
PubChem CID68963789
Molecular FormulaC33H49ClN8O2
Molecular Weight625.26 g/mol
Exact Mass624.37
IUPAC NameN-[1-[(4-chloro-3,5-diethoxyphenyl)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)cc(OCC)c1Cl.Cc1cc(C)nc(NC2CCNCC2)n1
InChIInChI=1S/C22H31ClN4O2.C11H18N4/c1-5-28-19-12-17(13-20(21(19)23)29-6-2)14-27-9-7-18(8-10-27)26-22-24-15(3)11-16(4)25-22;1-8-7-9(2)14-11(13-8)15-10-3-5-12-6-4-10/h11-13,18H,5-10,14H2,1-4H3,(H,24,25,26);7,10,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyIZJOOIWVYDLJMS-UHFFFAOYSA-N
XLogP5.88
TPSA109.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.26
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3,5-diethoxyphenyl)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-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine (CID 68963789) is N-[1-[(4-chloro-3,5-diethoxyphenyl)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-3,5-diethoxyphenyl)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-3,5-diethoxyphenyl)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)cc(OCC)c1Cl.Cc1cc(C)nc(NC2CCNCC2)n1.
What is the InChIKey of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine?
The InChIKey is IZJOOIWVYDLJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2.C11H18N4/c1-5-28-19-12-17(13-20(21(19)23)29-6-2)14-27-9-7-18(8-10-27)26-22-24-15(3)11-16(4)25-22;1-8-7-9(2)14-11(13-8)15-10-3-5-12-6-4-10/h11-13,18H,5-10,14H2,1-4H3,(H,24,25,26);7,10,12H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine?
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine has a molecular weight of 625.26 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine;4,6-dimethyl-N-piperidin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 68963789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).