2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane

C28H41N5O3 — CID 144715869

About 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane

2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane (PubChem CID 144715869) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane.

Molecular Properties

• Compound Name: 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane
• PubChem CID: 144715869
• Molecular Formula: C28H41N5O3
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.32
• IUPAC Name: 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane
• SMILES: C1CCC1.Cc1ncc(NC(=O)Nc2cc(C3CC3C(=O)O)ccc2N(CC(C)C)CC(C)C)cn1
• InChI: InChI=1S/C24H33N5O3.C4H8/c1-14(2)12-29(13-15(3)4)22-7-6-17(19-9-20(19)23(30)31)8-21(22)28-24(32)27-18-10-25-16(5)26-11-18;1-2-4-3-1/h6-8,10-11,14-15,19-20H,9,12-13H2,1-5H3,(H,30,31)(H2,27,28,32);1-4H2
• InChIKey: RMZMTXWDNMGNNK-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane?

The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane (CID 144715869) is 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane.

What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane?

The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane is C1CCC1.Cc1ncc(NC(=O)Nc2cc(C3CC3C(=O)O)ccc2N(CC(C)C)CC(C)C)cn1.

What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane?

The InChIKey is RMZMTXWDNMGNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3.C4H8/c1-14(2)12-29(13-15(3)4)22-7-6-17(19-9-20(19)23(30)31)8-21(22)28-24(32)27-18-10-25-16(5)26-11-18;1-2-4-3-1/h6-8,10-11,14-15,19-20H,9,12-13H2,1-5H3,(H,30,31)(H2,27,28,32);1-4H2.

What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane?

2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane has a molecular weight of 495.67 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane is sourced from PubChem (CID 144715869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).