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

C21H30ClN5O3 — CID 87286691

IUPACN-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)ncc3OC)CC2)cc(OCC)c1N
InChIInChI=1S/C21H30ClN5O3/c1-4-29-16-10-14(11-17(19(16)23)30-5-2)13-27-8-6-15(7-9-27)25-20-18(28-3)12-24-21(22)26-20/h10-12,15H,4-9,13,23H2,1-3H3,(H,24,25,26)
InChIKeyPPSWJJLGHKOHEB-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.59
Rot. Bonds9

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

N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine (PubChem CID 87286691) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine
PubChem CID87286691
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC NameN-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)ncc3OC)CC2)cc(OCC)c1N
InChIInChI=1S/C21H30ClN5O3/c1-4-29-16-10-14(11-17(19(16)23)30-5-2)13-27-8-6-15(7-9-27)25-20-18(28-3)12-24-21(22)26-20/h10-12,15H,4-9,13,23H2,1-3H3,(H,24,25,26)
InChIKeyPPSWJJLGHKOHEB-UHFFFAOYSA-N
XLogP3.59
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
CID 24851796
2-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-5-methylpyrimidin-4-amine
CID 86618536
2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine
CID 87286640
2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286721
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
2-chloro-5-methoxy-N-piperidin-4-ylpyrimidin-4-amine;dihydrochloride
CID 86618550
5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 68787116
2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286723
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]pyridin-3-amine
CID 24826627
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-propylpyrimidin-2-amine
CID 68779447
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine
CID 67147353

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine?
The IUPAC name of N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine (CID 87286691) is N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine?
The canonical SMILES for N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine is CCOc1cc(CN2CCC(Nc3nc(Cl)ncc3OC)CC2)cc(OCC)c1N.
What is the InChIKey of N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine?
The InChIKey is PPSWJJLGHKOHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O3/c1-4-29-16-10-14(11-17(19(16)23)30-5-2)13-27-8-6-15(7-9-27)25-20-18(28-3)12-24-21(22)26-20/h10-12,15H,4-9,13,23H2,1-3H3,(H,24,25,26).
What are the key properties of N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine?
N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine has a molecular weight of 435.96 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine is sourced from PubChem (CID 87286691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).