(1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine

C21H19F2N5O — CID 67967805

IUPAC(1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESCC(F)(F)c1noc2cc(-c3cc(NC[C@H](N)c4ccccc4)ncn3)ccc12
InChIInChI=1S/C21H19F2N5O/c1-21(22,23)20-15-8-7-14(9-18(15)29-28-20)17-10-19(27-12-26-17)25-11-16(24)13-5-3-2-4-6-13/h2-10,12,16H,11,24H2,1H3,(H,25,26,27)/t16-/m0/s1
InChIKeyGGYWTIWCCWMTBC-INIZCTEOSA-N
MW395.41 g/mol
LogP4.51
Rot. Bonds6

About (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine

(1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine (PubChem CID 67967805) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
PubChem CID67967805
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESCC(F)(F)c1noc2cc(-c3cc(NC[C@H](N)c4ccccc4)ncn3)ccc12
InChIInChI=1S/C21H19F2N5O/c1-21(22,23)20-15-8-7-14(9-18(15)29-28-20)17-10-19(27-12-26-17)25-11-16(24)13-5-3-2-4-6-13/h2-10,12,16H,11,24H2,1H3,(H,25,26,27)/t16-/m0/s1
InChIKeyGGYWTIWCCWMTBC-INIZCTEOSA-N
XLogP4.51
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The IUPAC name of (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine (CID 67967805) is (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine is CC(F)(F)c1noc2cc(-c3cc(NC[C@H](N)c4ccccc4)ncn3)ccc12.
What is the InChIKey of (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The InChIKey is GGYWTIWCCWMTBC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-21(22,23)20-15-8-7-14(9-18(15)29-28-20)17-10-19(27-12-26-17)25-11-16(24)13-5-3-2-4-6-13/h2-10,12,16H,11,24H2,1H3,(H,25,26,27)/t16-/m0/s1.
What are the key properties of (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
(1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine has a molecular weight of 395.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine is sourced from PubChem (CID 67967805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).