N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine

C20H21N5O3 — CID 1079423

IUPACN-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2ccc([C@@H]3Nc4ccccc4O3)cc2)nc(OCC)n1
InChIInChI=1S/C20H21N5O3/c1-3-26-19-23-18(24-20(25-19)27-4-2)21-14-11-9-13(10-12-14)17-22-15-7-5-6-8-16(15)28-17/h5-12,17,22H,3-4H2,1-2H3,(H,21,23,24,25)/t17-/m1/s1
InChIKeyZNQCNLJAQOJHHO-QGZVFWFLSA-N
MW379.42 g/mol
LogP3.92
Rot. Bonds7

About N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine

N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine (PubChem CID 1079423) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine
PubChem CID1079423
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2ccc([C@@H]3Nc4ccccc4O3)cc2)nc(OCC)n1
InChIInChI=1S/C20H21N5O3/c1-3-26-19-23-18(24-20(25-19)27-4-2)21-14-11-9-13(10-12-14)17-22-15-7-5-6-8-16(15)28-17/h5-12,17,22H,3-4H2,1-2H3,(H,21,23,24,25)/t17-/m1/s1
InChIKeyZNQCNLJAQOJHHO-QGZVFWFLSA-N
XLogP3.92
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine (CID 1079423) is N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine is CCOc1nc(Nc2ccc([C@@H]3Nc4ccccc4O3)cc2)nc(OCC)n1.
What is the InChIKey of N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine?
The InChIKey is ZNQCNLJAQOJHHO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-26-19-23-18(24-20(25-19)27-4-2)21-14-11-9-13(10-12-14)17-22-15-7-5-6-8-16(15)28-17/h5-12,17,22H,3-4H2,1-2H3,(H,21,23,24,25)/t17-/m1/s1.
What are the key properties of N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine?
N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine has a molecular weight of 379.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 1079423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).