3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

C13H20N4O2 — CID 110475219

IUPAC3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOc1ncc(CCC(=O)N2CCN(C)CC2)cn1
InChIInChI=1S/C13H20N4O2/c1-16-5-7-17(8-6-16)12(18)4-3-11-9-14-13(19-2)15-10-11/h9-10H,3-8H2,1-2H3
InChIKeySMKHQGDPDZQYKD-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.19
Rot. Bonds4

About 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 110475219) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID110475219
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOc1ncc(CCC(=O)N2CCN(C)CC2)cn1
InChIInChI=1S/C13H20N4O2/c1-16-5-7-17(8-6-16)12(18)4-3-11-9-14-13(19-2)15-10-11/h9-10H,3-8H2,1-2H3
InChIKeySMKHQGDPDZQYKD-UHFFFAOYSA-N
XLogP0.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{2-[(5-Ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide
CID 50958308
2-(3-Hydroxypropyl)-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70707165
2-(2-Methoxyethyl)-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70769782
N~3~-[(2-amino-5-pyrimidinyl)methyl]-N~1~,N~1~,N~3~-trimethyl-1,3-piperidinedicarboxamide
CID 72902403
4-(4-Acetylpiperazin-1-yl)-5-ethylpyrimidin-2-amine
CID 72903655
3-[1-(5-Ethylpyrimidin-2-YL)piperidin-3-YL]propanamide
CID 72927654
2-Ethyl-8-(5-ethylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449700
6-imino-2,8-dimethyl-5H-pyrido[2,3-d]pyrimidin-7-one
CID 78225824
4,4,4-Trifluoro-1-(4-pyrimidin-5-yl-1-piperidyl)butan-1-one
CID 137509106
Tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 2796298
(6S)-2-propan-2-yl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96398619
(6S)-10-(cyclopropylmethyl)-1-methyl-4-(5-propylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97118902

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 110475219) is 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one is COc1ncc(CCC(=O)N2CCN(C)CC2)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is SMKHQGDPDZQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-16-5-7-17(8-6-16)12(18)4-3-11-9-14-13(19-2)15-10-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 264.33 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110475219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).