N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide

C25H28ClN5O2 — CID 157233431

IUPACN-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide
SMILESCc1c(Cl)cccc1-c1cc(CCCc2ccc(NC(=O)N3CCOCC3)cc2)nc(N)n1
InChIInChI=1S/C25H28ClN5O2/c1-17-21(6-3-7-22(17)26)23-16-20(28-24(27)30-23)5-2-4-18-8-10-19(11-9-18)29-25(32)31-12-14-33-15-13-31/h3,6-11,16H,2,4-5,12-15H2,1H3,(H,29,32)(H2,27,28,30)
InChIKeyBBTPMRNZYRAECB-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.73
Rot. Bonds6

About N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide

N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide (PubChem CID 157233431) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide
PubChem CID157233431
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC NameN-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide
SMILESCc1c(Cl)cccc1-c1cc(CCCc2ccc(NC(=O)N3CCOCC3)cc2)nc(N)n1
InChIInChI=1S/C25H28ClN5O2/c1-17-21(6-3-7-22(17)26)23-16-20(28-24(27)30-23)5-2-4-18-8-10-19(11-9-18)29-25(32)31-12-14-33-15-13-31/h3,6-11,16H,2,4-5,12-15H2,1H3,(H,29,32)(H2,27,28,30)
InChIKeyBBTPMRNZYRAECB-UHFFFAOYSA-N
XLogP4.73
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]morpholine-4-carboxamide
CID 118559295
1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea
CID 118559510
4-[3-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide
CID 157050203
4-(3-chloro-2-methylphenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine
CID 158930614
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
CID 118559339
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide;5-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)pentan-2-one;4-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]-1-morpholin-4-ylbutan-1-one;3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)propan-1-ol;4-(3-chloro-2-methylphenyl)-6-[3-(4-methylsulfinylanilino)propyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-(4-propan-2-ylsulfonylphenyl)propyl]pyrimidine-2,4-diamine
CID 162262762
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide
CID 178156658
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009590
4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide
CID 161008621
N-(3-acetamidophenyl)morpholine-4-carboxamide
CID 3707113

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide (CID 157233431) is N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide is Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NC(=O)N3CCOCC3)cc2)nc(N)n1.
What is the InChIKey of N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide?
The InChIKey is BBTPMRNZYRAECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-17-21(6-3-7-22(17)26)23-16-20(28-24(27)30-23)5-2-4-18-8-10-19(11-9-18)29-25(32)31-12-14-33-15-13-31/h3,6-11,16H,2,4-5,12-15H2,1H3,(H,29,32)(H2,27,28,30).
What are the key properties of N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide?
N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 157233431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).