4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine

C21H30ClN7O — CID 144802586

IUPAC4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine
SMILESCNN(Cc1ccccc1Cl)c1nc(N2CCOCC2)nc(N2CCCCC2)c1N
InChIInChI=1S/C21H30ClN7O/c1-24-29(15-16-7-3-4-8-17(16)22)20-18(23)19(27-9-5-2-6-10-27)25-21(26-20)28-11-13-30-14-12-28/h3-4,7-8,24H,2,5-6,9-15,23H2,1H3
InChIKeyZUKVJONLYBOGCB-UHFFFAOYSA-N
MW431.97 g/mol
LogP2.68
Rot. Bonds6

About 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine

4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine (PubChem CID 144802586) has the molecular formula C21H30ClN7O and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine
PubChem CID144802586
Molecular FormulaC21H30ClN7O
Molecular Weight431.97 g/mol
Exact Mass431.22
IUPAC Name4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine
SMILESCNN(Cc1ccccc1Cl)c1nc(N2CCOCC2)nc(N2CCCCC2)c1N
InChIInChI=1S/C21H30ClN7O/c1-24-29(15-16-7-3-4-8-17(16)22)20-18(23)19(27-9-5-2-6-10-27)25-21(26-20)28-11-13-30-14-12-28/h3-4,7-8,24H,2,5-6,9-15,23H2,1H3
InChIKeyZUKVJONLYBOGCB-UHFFFAOYSA-N
XLogP2.68
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
CID 147423998
(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol
CID 137381107
2-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]acetamide
CID 122255058
4-(azepan-1-yl)-6-morpholin-4-yl-N,N-diphenyl-1,3,5-triazin-2-amine
CID 3927094
N-(2-chlorophenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 7589315
4-[4-morpholin-4-yl-6-(6-piperidin-1-yl-2-pyridinyl)-1,3,5-triazin-2-yl]morpholine
CID 58508085
2-N,4-N-bis(2-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 16955710
4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine
CID 45133473
4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80764187
N-[(2-chlorophenyl)methyl]-7-morpholin-4-yl-2H-triazolo[4,5-d]pyrimidin-5-amine
CID 56724470
4-chloro-N-(2-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 62869174
2-N,4-N-bis(2-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 16955718

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine?
The IUPAC name of 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine (CID 144802586) is 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine is CNN(Cc1ccccc1Cl)c1nc(N2CCOCC2)nc(N2CCCCC2)c1N.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine?
The InChIKey is ZUKVJONLYBOGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O/c1-24-29(15-16-7-3-4-8-17(16)22)20-18(23)19(27-9-5-2-6-10-27)25-21(26-20)28-11-13-30-14-12-28/h3-4,7-8,24H,2,5-6,9-15,23H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine?
4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine has a molecular weight of 431.97 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine is sourced from PubChem (CID 144802586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).