[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid

C22H31N5O3 — CID 23027884

IUPAC[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid
SMILESCN(C)c1ccnc(NC2CCC(N(CCOCc3ccccc3)C(=O)O)CC2)n1
InChIInChI=1S/C22H31N5O3/c1-26(2)20-12-13-23-21(25-20)24-18-8-10-19(11-9-18)27(22(28)29)14-15-30-16-17-6-4-3-5-7-17/h3-7,12-13,18-19H,8-11,14-16H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyZPXXGCWTTZELCD-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.46
Rot. Bonds9

About [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid

[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid (PubChem CID 23027884) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid
PubChem CID23027884
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid
SMILESCN(C)c1ccnc(NC2CCC(N(CCOCc3ccccc3)C(=O)O)CC2)n1
InChIInChI=1S/C22H31N5O3/c1-26(2)20-12-13-23-21(25-20)24-18-8-10-19(11-9-18)27(22(28)29)14-15-30-16-17-6-4-3-5-7-17/h3-7,12-13,18-19H,8-11,14-16H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyZPXXGCWTTZELCD-UHFFFAOYSA-N
XLogP3.46
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
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 [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid?
The IUPAC name of [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid (CID 23027884) is [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid.
What is the SMILES notation for [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid?
The canonical SMILES for [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid is CN(C)c1ccnc(NC2CCC(N(CCOCc3ccccc3)C(=O)O)CC2)n1.
What is the InChIKey of [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid?
The InChIKey is ZPXXGCWTTZELCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-26(2)20-12-13-23-21(25-20)24-18-8-10-19(11-9-18)27(22(28)29)14-15-30-16-17-6-4-3-5-7-17/h3-7,12-13,18-19H,8-11,14-16H2,1-2H3,(H,28,29)(H,23,24,25).
What are the key properties of [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid?
[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid has a molecular weight of 413.52 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2-phenylmethoxyethyl)carbamic acid is sourced from PubChem (CID 23027884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).