1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone

C21H21Cl2N5O2 — CID 59618533

IUPAC1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(NCC(C)O)n1
InChIInChI=1S/C21H21Cl2N5O2/c1-12-8-19(28-21(26-12)25-11-13(2)29)27-18-10-14(6-7-24-18)9-17(30)20-15(22)4-3-5-16(20)23/h3-8,10,13,29H,9,11H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyPSUJCNFPXDJHRR-UHFFFAOYSA-N
MW446.34 g/mol
LogP4.45
Rot. Bonds8

About 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone

1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone (PubChem CID 59618533) has the molecular formula C21H21Cl2N5O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
PubChem CID59618533
Molecular FormulaC21H21Cl2N5O2
Molecular Weight446.34 g/mol
Exact Mass445.11
IUPAC Name1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(NCC(C)O)n1
InChIInChI=1S/C21H21Cl2N5O2/c1-12-8-19(28-21(26-12)25-11-13(2)29)27-18-10-14(6-7-24-18)9-17(30)20-15(22)4-3-5-16(20)23/h3-8,10,13,29H,9,11H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyPSUJCNFPXDJHRR-UHFFFAOYSA-N
XLogP4.45
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone with MolForge

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Related Compounds

1-(2,6-dichlorophenyl)-2-[2-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618481
1-(2,6-dichlorophenyl)-2-[2-[[2-[(dimethylamino)methyl]pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618013
1-(2,6-dichlorophenyl)-2-[2-[[2-(2,6-dimethylmorpholin-4-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618508
2,6-dichloro-N-[2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68672618
2-chloro-6-methyl-N-[2-[[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 70823675
1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618534
1-[(4,6-dimethylpyrimidin-2-yl)amino]propan-2-ol
CID 43395852
1-[(4-methylpyrimidin-2-yl)amino]propan-2-ol
CID 62958560
2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone
CID 59618365
1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone
CID 59618465
2,6-dichloro-N-[2-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68672392
2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68672251

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone (CID 59618533) is 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone is Cc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(NCC(C)O)n1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The InChIKey is PSUJCNFPXDJHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2/c1-12-8-19(28-21(26-12)25-11-13(2)29)27-18-10-14(6-7-24-18)9-17(30)20-15(22)4-3-5-16(20)23/h3-8,10,13,29H,9,11H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone has a molecular weight of 446.34 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59618533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).