5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine

C27H34N4O4 — CID 68787116

IUPAC5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(-c4ccc(OC)c(OC)c4)cn3)CC2)ccc1OC
InChIInChI=1S/C27H34N4O4/c1-5-35-26-14-19(6-8-24(26)33-3)18-31-12-10-22(11-13-31)30-27-28-16-21(17-29-27)20-7-9-23(32-2)25(15-20)34-4/h6-9,14-17,22H,5,10-13,18H2,1-4H3,(H,28,29,30)
InChIKeyKXCXQDFLBOXVCY-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.64
Rot. Bonds10

About 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine

5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine (PubChem CID 68787116) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
PubChem CID68787116
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(-c4ccc(OC)c(OC)c4)cn3)CC2)ccc1OC
InChIInChI=1S/C27H34N4O4/c1-5-35-26-14-19(6-8-24(26)33-3)18-31-12-10-22(11-13-31)30-27-28-16-21(17-29-27)20-7-9-23(32-2)25(15-20)34-4/h6-9,14-17,22H,5,10-13,18H2,1-4H3,(H,28,29,30)
InChIKeyKXCXQDFLBOXVCY-UHFFFAOYSA-N
XLogP4.64
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-propylpyrimidin-2-amine
CID 68779447
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
CID 68781594
5-bromo-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyridin-2-amine
CID 24855078
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine
CID 24872409
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 47054672
N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 69151737
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 24740748
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6,7-trimethoxyquinazolin-2-amine
CID 68784563
N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68787117
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-5,5,7,7-tetramethylfuro[3,4-d]pyrimidin-2-amine
CID 68782560

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine (CID 68787116) is 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine is CCOc1cc(CN2CCC(Nc3ncc(-c4ccc(OC)c(OC)c4)cn3)CC2)ccc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is KXCXQDFLBOXVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-5-35-26-14-19(6-8-24(26)33-3)18-31-12-10-22(11-13-31)30-27-28-16-21(17-29-27)20-7-9-23(32-2)25(15-20)34-4/h6-9,14-17,22H,5,10-13,18H2,1-4H3,(H,28,29,30).
What are the key properties of 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 478.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 68787116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).