1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea

C16H21N5O3 — CID 21404743

IUPAC1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea
SMILESCCN(C(=O)N(CCO)CCO)c1ccnc(-c2ccncc2)n1
InChIInChI=1S/C16H21N5O3/c1-2-21(16(24)20(9-11-22)10-12-23)14-5-8-18-15(19-14)13-3-6-17-7-4-13/h3-8,22-23H,2,9-12H2,1H3
InChIKeyJOVFHFSJVPDLKB-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.77
Rot. Bonds7

About 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea

1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea (PubChem CID 21404743) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea
PubChem CID21404743
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea
SMILESCCN(C(=O)N(CCO)CCO)c1ccnc(-c2ccncc2)n1
InChIInChI=1S/C16H21N5O3/c1-2-21(16(24)20(9-11-22)10-12-23)14-5-8-18-15(19-14)13-3-6-17-7-4-13/h3-8,22-23H,2,9-12H2,1H3
InChIKeyJOVFHFSJVPDLKB-UHFFFAOYSA-N
XLogP0.77
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea?
The IUPAC name of 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea (CID 21404743) is 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea?
The canonical SMILES for 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea is CCN(C(=O)N(CCO)CCO)c1ccnc(-c2ccncc2)n1.
What is the InChIKey of 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea?
The InChIKey is JOVFHFSJVPDLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-2-21(16(24)20(9-11-22)10-12-23)14-5-8-18-15(19-14)13-3-6-17-7-4-13/h3-8,22-23H,2,9-12H2,1H3.
What are the key properties of 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea?
1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea has a molecular weight of 331.38 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3-bis(2-hydroxyethyl)-1-(2-pyridin-4-ylpyrimidin-4-yl)urea is sourced from PubChem (CID 21404743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).