(2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one

C15H23N5O — CID 166968409

IUPAC(2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one
SMILES[H]/N=C/C(C(=O)N1CCN(C)CC1)=C1/N=C(C)C=C(C)N1C
InChIInChI=1S/C15H23N5O/c1-11-9-12(2)19(4)14(17-11)13(10-16)15(21)20-7-5-18(3)6-8-20/h9-10,16H,5-8H2,1-4H3/b14-13+,16-10+
InChIKeyPRSGOCVSXYRXDY-KSPDVFMOSA-N
MW289.38 g/mol
LogP0.93
Rot. Bonds2

About (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one

(2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one (PubChem CID 166968409) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one.

Molecular Properties

Compound Name(2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one
PubChem CID166968409
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name(2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one
SMILES[H]/N=C/C(C(=O)N1CCN(C)CC1)=C1/N=C(C)C=C(C)N1C
InChIInChI=1S/C15H23N5O/c1-11-9-12(2)19(4)14(17-11)13(10-16)15(21)20-7-5-18(3)6-8-20/h9-10,16H,5-8H2,1-4H3/b14-13+,16-10+
InChIKeyPRSGOCVSXYRXDY-KSPDVFMOSA-N
XLogP0.93
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one with MolForge

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Related Compounds

(6-amino-3H-pyridin-3-id-5-yl)-(4-methylpiperazin-1-yl)methanone;carbanide;ethane;tungsten(2+)
CID 171527015
4-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]piperazine-1-carboxamide
CID 46990842

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one?
The IUPAC name of (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one (CID 166968409) is (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one.
What is the SMILES notation for (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one?
The canonical SMILES for (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one is [H]/N=C/C(C(=O)N1CCN(C)CC1)=C1/N=C(C)C=C(C)N1C.
What is the InChIKey of (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one?
The InChIKey is PRSGOCVSXYRXDY-KSPDVFMOSA-N. The full InChI is InChI=1S/C15H23N5O/c1-11-9-12(2)19(4)14(17-11)13(10-16)15(21)20-7-5-18(3)6-8-20/h9-10,16H,5-8H2,1-4H3/b14-13+,16-10+.
What are the key properties of (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one?
(2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one has a molecular weight of 289.38 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-imino-1-(4-methylpiperazin-1-yl)-2-(1,4,6-trimethylpyrimidin-2-ylidene)propan-1-one is sourced from PubChem (CID 166968409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).