N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide

C18H23N7O3S — CID 66973853

IUPACN-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1
InChIInChI=1S/C18H23N7O3S/c1-5-13(26)20-12-6-7-19-18(21-12)29-14-15(27-3)22-17(23-16(14)28-4)25-10-8-24(2)9-11-25/h5-7H,1,8-11H2,2-4H3,(H,19,20,21,26)
InChIKeyOFOBBRIOXWIASO-UHFFFAOYSA-N
MW417.50 g/mol
LogP1.31
Rot. Bonds7

About N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide

N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide (PubChem CID 66973853) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide
PubChem CID66973853
Molecular FormulaC18H23N7O3S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC NameN-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1
InChIInChI=1S/C18H23N7O3S/c1-5-13(26)20-12-6-7-19-18(21-12)29-14-15(27-3)22-17(23-16(14)28-4)25-10-8-24(2)9-11-25/h5-7H,1,8-11H2,2-4H3,(H,19,20,21,26)
InChIKeyOFOBBRIOXWIASO-UHFFFAOYSA-N
XLogP1.31
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide?
The IUPAC name of N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide (CID 66973853) is N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide is C=CC(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1.
What is the InChIKey of N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide?
The InChIKey is OFOBBRIOXWIASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c1-5-13(26)20-12-6-7-19-18(21-12)29-14-15(27-3)22-17(23-16(14)28-4)25-10-8-24(2)9-11-25/h5-7H,1,8-11H2,2-4H3,(H,19,20,21,26).
What are the key properties of N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide?
N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide has a molecular weight of 417.50 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide is sourced from PubChem (CID 66973853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).