methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate

C26H35N5O3 — CID 25182920

IUPACmethyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C26H35N5O3/c1-34-25(32)13-14-27-16-19-9-11-21(12-10-19)30-26(33)23-15-24(29-18-28-23)31(17-20-7-8-20)22-5-3-2-4-6-22/h9-12,15,18,20,22,27H,2-8,13-14,16-17H2,1H3,(H,30,33)
InChIKeyVHXVHXIXTCWCKE-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.93
Rot. Bonds11

About methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate

methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate (PubChem CID 25182920) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate
PubChem CID25182920
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Namemethyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C26H35N5O3/c1-34-25(32)13-14-27-16-19-9-11-21(12-10-19)30-26(33)23-15-24(29-18-28-23)31(17-20-7-8-20)22-5-3-2-4-6-22/h9-12,15,18,20,22,27H,2-8,13-14,16-17H2,1H3,(H,30,33)
InChIKeyVHXVHXIXTCWCKE-UHFFFAOYSA-N
XLogP3.93
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate?
The IUPAC name of methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate (CID 25182920) is methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate?
The canonical SMILES for methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate is COC(=O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate?
The InChIKey is VHXVHXIXTCWCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-34-25(32)13-14-27-16-19-9-11-21(12-10-19)30-26(33)23-15-24(29-18-28-23)31(17-20-7-8-20)22-5-3-2-4-6-22/h9-12,15,18,20,22,27H,2-8,13-14,16-17H2,1H3,(H,30,33).
What are the key properties of methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate?
methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate has a molecular weight of 465.60 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate is sourced from PubChem (CID 25182920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).