methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate

C25H33N5O3 — CID 70862292

IUPACmethyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate
SMILESCOC(=O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C25H33N5O3/c1-33-24(31)15-26-14-18-9-11-20(12-10-18)29-25(32)22-13-23(28-17-27-22)30(16-19-7-8-19)21-5-3-2-4-6-21/h9-13,17,19,21,26H,2-8,14-16H2,1H3,(H,29,32)
InChIKeyCLBMOCITCRONMQ-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.54
Rot. Bonds10

About methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate

methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate (PubChem CID 70862292) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate
PubChem CID70862292
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Namemethyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate
SMILESCOC(=O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C25H33N5O3/c1-33-24(31)15-26-14-18-9-11-20(12-10-18)29-25(32)22-13-23(28-17-27-22)30(16-19-7-8-19)21-5-3-2-4-6-21/h9-13,17,19,21,26H,2-8,14-16H2,1H3,(H,29,32)
InChIKeyCLBMOCITCRONMQ-UHFFFAOYSA-N
XLogP3.54
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
The IUPAC name of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate (CID 70862292) is methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
The canonical SMILES for methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate is COC(=O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
The InChIKey is CLBMOCITCRONMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-33-24(31)15-26-14-18-9-11-20(12-10-18)29-25(32)22-13-23(28-17-27-22)30(16-19-7-8-19)21-5-3-2-4-6-21/h9-13,17,19,21,26H,2-8,14-16H2,1H3,(H,29,32).
What are the key properties of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate has a molecular weight of 451.57 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate is sourced from PubChem (CID 70862292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).