2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide

C19H26N6O3S — CID 66973914

IUPAC2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
SMILESCOc1nc(N2CCN(C)CC2)nc(OC)c1Sc1cccc(NC(=O)CN)c1
InChIInChI=1S/C19H26N6O3S/c1-24-7-9-25(10-8-24)19-22-17(27-2)16(18(23-19)28-3)29-14-6-4-5-13(11-14)21-15(26)12-20/h4-6,11H,7-10,12,20H2,1-3H3,(H,21,26)
InChIKeyMJUDNBMVFJCLNC-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.29
Rot. Bonds7

About 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide

2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide (PubChem CID 66973914) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
PubChem CID66973914
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
SMILESCOc1nc(N2CCN(C)CC2)nc(OC)c1Sc1cccc(NC(=O)CN)c1
InChIInChI=1S/C19H26N6O3S/c1-24-7-9-25(10-8-24)19-22-17(27-2)16(18(23-19)28-3)29-14-6-4-5-13(11-14)21-15(26)12-20/h4-6,11H,7-10,12,20H2,1-3H3,(H,21,26)
InChIKeyMJUDNBMVFJCLNC-UHFFFAOYSA-N
XLogP1.29
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
The IUPAC name of 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide (CID 66973914) is 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide is COc1nc(N2CCN(C)CC2)nc(OC)c1Sc1cccc(NC(=O)CN)c1.
What is the InChIKey of 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
The InChIKey is MJUDNBMVFJCLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-24-7-9-25(10-8-24)19-22-17(27-2)16(18(23-19)28-3)29-14-6-4-5-13(11-14)21-15(26)12-20/h4-6,11H,7-10,12,20H2,1-3H3,(H,21,26).
What are the key properties of 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 66973914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).