3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid

C25H33N5O3 — CID 25182926

IUPAC3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C25H33N5O3/c31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21/h8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32)
InChIKeyORHOSJNREFXVLJ-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.84
Rot. Bonds11

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

3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid (PubChem CID 25182926) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid
PubChem CID25182926
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C25H33N5O3/c31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21/h8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32)
InChIKeyORHOSJNREFXVLJ-UHFFFAOYSA-N
XLogP3.84
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid (CID 25182926) is 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid is O=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid?
The InChIKey is ORHOSJNREFXVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21/h8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32).
What are the key properties of 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid?
3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid has a molecular weight of 451.57 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 25182926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).