1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea

C21H21N7O3 — CID 175260847

IUPAC1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccccc1-c1nc(N)nc(Nc2ccc3oc(=O)[nH]c3c2)c1C
InChIInChI=1S/C21H21N7O3/c1-3-23-20(29)25-14-7-5-4-6-13(14)17-11(2)18(28-19(22)27-17)24-12-8-9-16-15(10-12)26-21(30)31-16/h4-10H,3H2,1-2H3,(H,26,30)(H2,23,25,29)(H3,22,24,27,28)
InChIKeyXGZMSNGKIIBUEJ-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.35
Rot. Bonds5

About 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea

1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea (PubChem CID 175260847) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea
PubChem CID175260847
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccccc1-c1nc(N)nc(Nc2ccc3oc(=O)[nH]c3c2)c1C
InChIInChI=1S/C21H21N7O3/c1-3-23-20(29)25-14-7-5-4-6-13(14)17-11(2)18(28-19(22)27-17)24-12-8-9-16-15(10-12)26-21(30)31-16/h4-10H,3H2,1-2H3,(H,26,30)(H2,23,25,29)(H3,22,24,27,28)
InChIKeyXGZMSNGKIIBUEJ-UHFFFAOYSA-N
XLogP3.35
TPSA150.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea (CID 175260847) is 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccccc1-c1nc(N)nc(Nc2ccc3oc(=O)[nH]c3c2)c1C.
What is the InChIKey of 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea?
The InChIKey is XGZMSNGKIIBUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-3-23-20(29)25-14-7-5-4-6-13(14)17-11(2)18(28-19(22)27-17)24-12-8-9-16-15(10-12)26-21(30)31-16/h4-10H,3H2,1-2H3,(H,26,30)(H2,23,25,29)(H3,22,24,27,28).
What are the key properties of 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea?
1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea has a molecular weight of 419.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-5-methyl-6-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-4-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 175260847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).