1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one

C12H23N5O — CID 119112759

IUPAC1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one
SMILESCN1CCN(C(=O)CCNC2=NCCCN2)CC1
InChIInChI=1S/C12H23N5O/c1-16-7-9-17(10-8-16)11(18)3-6-15-12-13-4-2-5-14-12/h2-10H2,1H3,(H2,13,14,15)
InChIKeyIMHLYXGLFGMSMB-UHFFFAOYSA-N
MW253.35 g/mol
LogP-0.91
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one

1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one (PubChem CID 119112759) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one
PubChem CID119112759
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one
SMILESCN1CCN(C(=O)CCNC2=NCCCN2)CC1
InChIInChI=1S/C12H23N5O/c1-16-7-9-17(10-8-16)11(18)3-6-15-12-13-4-2-5-14-12/h2-10H2,1H3,(H2,13,14,15)
InChIKeyIMHLYXGLFGMSMB-UHFFFAOYSA-N
XLogP-0.91
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one (CID 119112759) is 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one is CN1CCN(C(=O)CCNC2=NCCCN2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one?
The InChIKey is IMHLYXGLFGMSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-16-7-9-17(10-8-16)11(18)3-6-15-12-13-4-2-5-14-12/h2-10H2,1H3,(H2,13,14,15).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one?
1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one has a molecular weight of 253.35 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one is sourced from PubChem (CID 119112759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).