4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline

C21H25N5O2 — CID 130414570

IUPAC4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2C=CO[C@H](C)C2)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H25N5O2/c1-3-21(6-7-21)28-15-4-5-17(22)16(10-15)20(23)18-11-19(25-13-24-18)26-8-9-27-14(2)12-26/h4-5,8-11,13-14,23H,3,6-7,12,22H2,1-2H3/b23-20-/t14-/m1/s1
InChIKeyWBWWWYIVESJGED-LFAMDWDUSA-N
MW379.46 g/mol
LogP3.49
Rot. Bonds6

About 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline

4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline (PubChem CID 130414570) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline
PubChem CID130414570
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2C=CO[C@H](C)C2)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H25N5O2/c1-3-21(6-7-21)28-15-4-5-17(22)16(10-15)20(23)18-11-19(25-13-24-18)26-8-9-27-14(2)12-26/h4-5,8-11,13-14,23H,3,6-7,12,22H2,1-2H3/b23-20-/t14-/m1/s1
InChIKeyWBWWWYIVESJGED-LFAMDWDUSA-N
XLogP3.49
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline?
The IUPAC name of 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline (CID 130414570) is 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline.
What is the SMILES notation for 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline?
The canonical SMILES for 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline is [H]/N=C(\c1cc(N2C=CO[C@H](C)C2)ncn1)c1cc(OC2(CC)CC2)ccc1N.
What is the InChIKey of 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline?
The InChIKey is WBWWWYIVESJGED-LFAMDWDUSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-21(6-7-21)28-15-4-5-17(22)16(10-15)20(23)18-11-19(25-13-24-18)26-8-9-27-14(2)12-26/h4-5,8-11,13-14,23H,3,6-7,12,22H2,1-2H3/b23-20-/t14-/m1/s1.
What are the key properties of 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline?
4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline has a molecular weight of 379.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline is sourced from PubChem (CID 130414570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).