5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one

C21H27Cl2N5O3 — CID 135387002

IUPAC5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
SMILESCC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21
InChIInChI=1S/C21H27Cl2N5O3/c1-20(2,30)7-9-27-15-6-5-13(25-17-14(22)12-24-18(23)26-17)11-16(15)28(19(27)29)10-8-21(3,4)31/h5-6,11-12,30-31H,7-10H2,1-4H3,(H,24,25,26)
InChIKeyMQXVOUVKXJKRTE-UHFFFAOYSA-N
MW468.39 g/mol
LogP3.97
Rot. Bonds8

About 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one

5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one (PubChem CID 135387002) has the molecular formula C21H27Cl2N5O3 and a molecular weight of 468.39 g/mol. Its IUPAC name is 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
PubChem CID135387002
Molecular FormulaC21H27Cl2N5O3
Molecular Weight468.39 g/mol
Exact Mass467.15
IUPAC Name5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
SMILESCC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21
InChIInChI=1S/C21H27Cl2N5O3/c1-20(2,30)7-9-27-15-6-5-13(25-17-14(22)12-24-18(23)26-17)11-16(15)28(19(27)29)10-8-21(3,4)31/h5-6,11-12,30-31H,7-10H2,1-4H3,(H,24,25,26)
InChIKeyMQXVOUVKXJKRTE-UHFFFAOYSA-N
XLogP3.97
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 153079393
5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386315
5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135386588
5-[[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135385998
5-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-one
CID 150095221
5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386185
1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 135386380
5-[[5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386954
5-[[6-[(2,5-dichloropyrimidin-4-yl)amino]-3-methyl-2-oxobenzimidazol-1-yl]methyl]-5-(2-hydroxypropan-2-yl)-3-methyl-1,3-oxazolidin-2-one
CID 153011449
N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
CID 151819091
5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 160971618
2-[[(3S,5S)-1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]isoindole-1,3-dione
CID 171525961

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?
The IUPAC name of 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one (CID 135387002) is 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one.
What is the SMILES notation for 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?
The canonical SMILES for 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one is CC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21.
What is the InChIKey of 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?
The InChIKey is MQXVOUVKXJKRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O3/c1-20(2,30)7-9-27-15-6-5-13(25-17-14(22)12-24-18(23)26-17)11-16(15)28(19(27)29)10-8-21(3,4)31/h5-6,11-12,30-31H,7-10H2,1-4H3,(H,24,25,26).
What are the key properties of 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?
5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one has a molecular weight of 468.39 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one is sourced from PubChem (CID 135387002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).