2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C18H20ClN5O2 — CID 58448635

IUPAC2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cccc(CC(=O)c3cc(Cl)nn3C)c2)N=C1N
InChIInChI=1S/C18H20ClN5O2/c1-18(10-16(26)23(2)17(20)21-18)12-6-4-5-11(7-12)8-14(25)13-9-15(19)22-24(13)3/h4-7,9H,8,10H2,1-3H3,(H2,20,21)
InChIKeyNUBBSCYXGFHLOK-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.89
Rot. Bonds4

About 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448635) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448635
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cccc(CC(=O)c3cc(Cl)nn3C)c2)N=C1N
InChIInChI=1S/C18H20ClN5O2/c1-18(10-16(26)23(2)17(20)21-18)12-6-4-5-11(7-12)8-14(25)13-9-15(19)22-24(13)3/h4-7,9H,8,10H2,1-3H3,(H2,20,21)
InChIKeyNUBBSCYXGFHLOK-UHFFFAOYSA-N
XLogP1.89
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3,6-dimethyl-6-[3-[2-(3-methylfuran-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
CID 58449047
2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
CID 58448766
2-amino-6-[3-[2-(3,5-dimethyl-2-pyridinyl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449206
2-amino-6-[3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448894
2-amino-3,6-dimethyl-6-[3-(2-oxo-2-pyrazolo[1,5-a]pyridin-2-ylethyl)phenyl]-5H-pyrimidin-4-one
CID 58449146
2-amino-3,6-dimethyl-6-[3-(2-oxo-2-quinolin-2-ylethyl)phenyl]-5H-pyrimidin-4-one
CID 58448779
2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one
CID 58449125
(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388821
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448560
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetamide
CID 143213303
N-[3-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzamide
CID 66644173

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448635) is 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)CC(C)(c2cccc(CC(=O)c3cc(Cl)nn3C)c2)N=C1N.
What is the InChIKey of 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is NUBBSCYXGFHLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-18(10-16(26)23(2)17(20)21-18)12-6-4-5-11(7-12)8-14(25)13-9-15(19)22-24(13)3/h4-7,9H,8,10H2,1-3H3,(H2,20,21).
What are the key properties of 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 373.84 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).