5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C19H25ClN6O2 — CID 135386854

IUPAC5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCN(C)c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIInChI=1S/C19H25ClN6O2/c1-19(2,28)8-9-26-15-10-12(6-7-14(15)25(5)18(26)27)22-16-13(20)11-21-17(23-16)24(3)4/h6-7,10-11,28H,8-9H2,1-5H3,(H,21,22,23)
InChIKeyATUDLDZIMRMEEF-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.75
Rot. Bonds6

About 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386854) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386854
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCN(C)c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIInChI=1S/C19H25ClN6O2/c1-19(2,28)8-9-26-15-10-12(6-7-14(15)25(5)18(26)27)22-16-13(20)11-21-17(23-16)24(3)4/h6-7,10-11,28H,8-9H2,1-5H3,(H,21,22,23)
InChIKeyATUDLDZIMRMEEF-UHFFFAOYSA-N
XLogP2.75
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386854) is 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is CN(C)c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1.
What is the InChIKey of 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is ATUDLDZIMRMEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-19(2,28)8-9-26-15-10-12(6-7-14(15)25(5)18(26)27)22-16-13(20)11-21-17(23-16)24(3)4/h6-7,10-11,28H,8-9H2,1-5H3,(H,21,22,23).
What are the key properties of 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 404.90 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).