2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate

C27H33N7O3 — CID 70674176

IUPAC2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(c2cc(Nc3cccc(NC(=O)Nc4cccc(C)c4)c3)nc(C)n2)CC1
InChIInChI=1S/C27H33N7O3/c1-19-6-4-7-22(16-19)31-27(36)32-24-9-5-8-23(17-24)30-25-18-26(29-20(2)28-25)34-12-10-33(11-13-34)14-15-37-21(3)35/h4-9,16-18H,10-15H2,1-3H3,(H,28,29,30)(H2,31,32,36)
InChIKeyVXBIHWSEEFJEJC-UHFFFAOYSA-N
MW503.61 g/mol
LogP4.17
Rot. Bonds8

About 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate

2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate (PubChem CID 70674176) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate
PubChem CID70674176
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(c2cc(Nc3cccc(NC(=O)Nc4cccc(C)c4)c3)nc(C)n2)CC1
InChIInChI=1S/C27H33N7O3/c1-19-6-4-7-22(16-19)31-27(36)32-24-9-5-8-23(17-24)30-25-18-26(29-20(2)28-25)34-12-10-33(11-13-34)14-15-37-21(3)35/h4-9,16-18H,10-15H2,1-3H3,(H,28,29,30)(H2,31,32,36)
InChIKeyVXBIHWSEEFJEJC-UHFFFAOYSA-N
XLogP4.17
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate (CID 70674176) is 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(c2cc(Nc3cccc(NC(=O)Nc4cccc(C)c4)c3)nc(C)n2)CC1.
What is the InChIKey of 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate?
The InChIKey is VXBIHWSEEFJEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-19-6-4-7-22(16-19)31-27(36)32-24-9-5-8-23(17-24)30-25-18-26(29-20(2)28-25)34-12-10-33(11-13-34)14-15-37-21(3)35/h4-9,16-18H,10-15H2,1-3H3,(H,28,29,30)(H2,31,32,36).
What are the key properties of 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate?
2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate has a molecular weight of 503.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 70674176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).