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

C26H35N5O3 — CID 70862293

IUPACmethyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C26H35N5O3/c1-30(17-25(32)34-2)15-19-10-12-21(13-11-19)29-26(33)23-14-24(28-18-27-23)31(16-20-8-9-20)22-6-4-3-5-7-22/h10-14,18,20,22H,3-9,15-17H2,1-2H3,(H,29,33)
InChIKeyBNVLAJXVOQPPPV-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.88
Rot. Bonds10

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

methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate (PubChem CID 70862293) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate
PubChem CID70862293
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Namemethyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C26H35N5O3/c1-30(17-25(32)34-2)15-19-10-12-21(13-11-19)29-26(33)23-14-24(28-18-27-23)31(16-20-8-9-20)22-6-4-3-5-7-22/h10-14,18,20,22H,3-9,15-17H2,1-2H3,(H,29,33)
InChIKeyBNVLAJXVOQPPPV-UHFFFAOYSA-N
XLogP3.88
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate (CID 70862293) is methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1ccc(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]methyl-methylamino]acetate?
The InChIKey is BNVLAJXVOQPPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-30(17-25(32)34-2)15-19-10-12-21(13-11-19)29-26(33)23-14-24(28-18-27-23)31(16-20-8-9-20)22-6-4-3-5-7-22/h10-14,18,20,22H,3-9,15-17H2,1-2H3,(H,29,33).
What are the key properties of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate?
methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate has a molecular weight of 465.60 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 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]methyl-methylamino]acetate is sourced from PubChem (CID 70862293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).