N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine

C21H28ClN5O2 — CID 172903863

IUPACN-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1cccc(CN2CCCC(Nc3ccnc(N4CCOCC4)n3)C2)c1Cl
InChIInChI=1S/C21H28ClN5O2/c1-28-18-6-2-4-16(20(18)22)14-26-9-3-5-17(15-26)24-19-7-8-23-21(25-19)27-10-12-29-13-11-27/h2,4,6-8,17H,3,5,9-15H2,1H3,(H,23,24,25)
InChIKeyVMULBGYFTPUCBV-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.05
Rot. Bonds6

About N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine

N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 172903863) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID172903863
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC NameN-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1cccc(CN2CCCC(Nc3ccnc(N4CCOCC4)n3)C2)c1Cl
InChIInChI=1S/C21H28ClN5O2/c1-28-18-6-2-4-16(20(18)22)14-26-9-3-5-17(15-26)24-19-7-8-23-21(25-19)27-10-12-29-13-11-27/h2,4,6-8,17H,3,5,9-15H2,1H3,(H,23,24,25)
InChIKeyVMULBGYFTPUCBV-UHFFFAOYSA-N
XLogP3.05
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172902467
2-morpholin-4-yl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
CID 175649604
N-[1-[(5-bromofuran-2-yl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172903179
N-[1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172901782
N-[1-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172901047
N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 175649260
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172901044
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172901667
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172901713
2-morpholin-4-yl-N-[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 172901310
N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172900765
4-(azepan-1-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086418

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine (CID 172903863) is N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine is COc1cccc(CN2CCCC(Nc3ccnc(N4CCOCC4)n3)C2)c1Cl.
What is the InChIKey of N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is VMULBGYFTPUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-28-18-6-2-4-16(20(18)22)14-26-9-3-5-17(15-26)24-19-7-8-23-21(25-19)27-10-12-29-13-11-27/h2,4,6-8,17H,3,5,9-15H2,1H3,(H,23,24,25).
What are the key properties of N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine?
N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 417.94 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-3-methoxyphenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 172903863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).