[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid

C21H30N6O4 — CID 154456164

IUPAC[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid
SMILESCN(C)CCOc1ccc(Nc2nccc(N(CCN3CCOCC3)C(=O)O)n2)cc1
InChIInChI=1S/C21H30N6O4/c1-25(2)11-16-31-18-5-3-17(4-6-18)23-20-22-8-7-19(24-20)27(21(28)29)10-9-26-12-14-30-15-13-26/h3-8H,9-16H2,1-2H3,(H,28,29)(H,22,23,24)
InChIKeyUITALBKMRQCTCN-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.98
Rot. Bonds10

About [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid

[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid (PubChem CID 154456164) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid.

Molecular Properties

Compound Name[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid
PubChem CID154456164
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid
SMILESCN(C)CCOc1ccc(Nc2nccc(N(CCN3CCOCC3)C(=O)O)n2)cc1
InChIInChI=1S/C21H30N6O4/c1-25(2)11-16-31-18-5-3-17(4-6-18)23-20-22-8-7-19(24-20)27(21(28)29)10-9-26-12-14-30-15-13-26/h3-8H,9-16H2,1-2H3,(H,28,29)(H,22,23,24)
InChIKeyUITALBKMRQCTCN-UHFFFAOYSA-N
XLogP1.98
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid?
The IUPAC name of [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid (CID 154456164) is [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid.
What is the SMILES notation for [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid?
The canonical SMILES for [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid is CN(C)CCOc1ccc(Nc2nccc(N(CCN3CCOCC3)C(=O)O)n2)cc1.
What is the InChIKey of [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid?
The InChIKey is UITALBKMRQCTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-25(2)11-16-31-18-5-3-17(4-6-18)23-20-22-8-7-19(24-20)27(21(28)29)10-9-26-12-14-30-15-13-26/h3-8H,9-16H2,1-2H3,(H,28,29)(H,22,23,24).
What are the key properties of [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid?
[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid has a molecular weight of 430.51 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid is sourced from PubChem (CID 154456164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).