(6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone

C16H22ClN5O2 — CID 95726120

IUPAC(6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2cn3cc(Cl)cnc3n2)CC1
InChIInChI=1S/C16H22ClN5O2/c1-20(2)11-16(24)4-3-6-21(7-5-16)14(23)13-10-22-9-12(17)8-18-15(22)19-13/h8-10,24H,3-7,11H2,1-2H3/t16-/m0/s1
InChIKeyPSCZASGENFCZSQ-INIZCTEOSA-N
MW351.84 g/mol
LogP1.30
Rot. Bonds3

About (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone

(6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone (PubChem CID 95726120) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone
PubChem CID95726120
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Name(6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2cn3cc(Cl)cnc3n2)CC1
InChIInChI=1S/C16H22ClN5O2/c1-20(2)11-16(24)4-3-6-21(7-5-16)14(23)13-10-22-9-12(17)8-18-15(22)19-13/h8-10,24H,3-7,11H2,1-2H3/t16-/m0/s1
InChIKeyPSCZASGENFCZSQ-INIZCTEOSA-N
XLogP1.30
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70768925
(6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95724911
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
CID 95712905
(6-chloroimidazo[1,2-a]pyridin-2-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56900534
(6-chloroimidazo[1,2-a]pyridin-2-yl)-[(3R)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 95713723
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 95722832
1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 95719153
[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126431559
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 95895025
(6-chloroimidazo[1,2-a]pyrimidin-2-yl)-(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 70727929
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 56886344
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
CID 110123275

Frequently Asked Questions

What is the IUPAC name of (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone?
The IUPAC name of (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone (CID 95726120) is (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone.
What is the SMILES notation for (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone?
The canonical SMILES for (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone is CN(C)C[C@]1(O)CCCN(C(=O)c2cn3cc(Cl)cnc3n2)CC1.
What is the InChIKey of (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone?
The InChIKey is PSCZASGENFCZSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-20(2)11-16(24)4-3-6-21(7-5-16)14(23)13-10-22-9-12(17)8-18-15(22)19-13/h8-10,24H,3-7,11H2,1-2H3/t16-/m0/s1.
What are the key properties of (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone?
(6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone has a molecular weight of 351.84 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone is sourced from PubChem (CID 95726120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).