2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

C21H28FN5O2 — CID 130372432

IUPAC2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(\C1=NC=NC(N2[C@H](C)COC[C@H]2C=C)C1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H28FN5O2/c1-5-14-10-28-9-13(4)27(14)20-8-18(25-11-26-20)21(24)15-6-19(29-12(2)3)16(22)7-17(15)23/h5-7,11-14,20,24H,1,8-10,23H2,2-4H3/b24-21-/t13-,14-,20?/m1/s1
InChIKeySMEXOOJYDHGMJY-NEVKUOJPSA-N
MW401.49 g/mol
LogP3.04
Rot. Bonds6

About 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 130372432) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
PubChem CID130372432
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(\C1=NC=NC(N2[C@H](C)COC[C@H]2C=C)C1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H28FN5O2/c1-5-14-10-28-9-13(4)27(14)20-8-18(25-11-26-20)21(24)15-6-19(29-12(2)3)16(22)7-17(15)23/h5-7,11-14,20,24H,1,8-10,23H2,2-4H3/b24-21-/t13-,14-,20?/m1/s1
InChIKeySMEXOOJYDHGMJY-NEVKUOJPSA-N
XLogP3.04
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (CID 130372432) is 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is [H]/N=C(\C1=NC=NC(N2[C@H](C)COC[C@H]2C=C)C1)c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is SMEXOOJYDHGMJY-NEVKUOJPSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-5-14-10-28-9-13(4)27(14)20-8-18(25-11-26-20)21(24)15-6-19(29-12(2)3)16(22)7-17(15)23/h5-7,11-14,20,24H,1,8-10,23H2,2-4H3/b24-21-/t13-,14-,20?/m1/s1.
What are the key properties of 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 401.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,5R)-3-ethenyl-5-methylmorpholin-4-yl]-4,5-dihydropyrimidine-6-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 130372432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).