(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol

C18H23N5O2 — CID 144694465

IUPAC(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2CC[C@@H](O)C2)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C18H23N5O2/c1-11(2)25-13-3-4-15(19)14(7-13)18(20)16-8-17(22-10-21-16)23-6-5-12(24)9-23/h3-4,7-8,10-12,20,24H,5-6,9,19H2,1-2H3/b20-18-/t12-/m1/s1
InChIKeyVEXVRGSQIGZIRD-LDTKGLONSA-N
MW341.42 g/mol
LogP1.83
Rot. Bonds5

About (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol

(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 144694465) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID144694465
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2CC[C@@H](O)C2)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C18H23N5O2/c1-11(2)25-13-3-4-15(19)14(7-13)18(20)16-8-17(22-10-21-16)23-6-5-12(24)9-23/h3-4,7-8,10-12,20,24H,5-6,9,19H2,1-2H3/b20-18-/t12-/m1/s1
InChIKeyVEXVRGSQIGZIRD-LDTKGLONSA-N
XLogP1.83
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
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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Related Compounds

1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 144697096
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
2-[6-[(2R)-2-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372406
(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123922387
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414241
[(3S)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 130372429
4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol
CID 144694597
2-(6-chloropyrimidine-4-carboximidoyl)-4-propan-2-yloxyaniline
CID 166765017
2-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414266
2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
CID 144694870

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol (CID 144694465) is (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol is [H]/N=C(\c1cc(N2CC[C@@H](O)C2)ncn1)c1cc(OC(C)C)ccc1N.
What is the InChIKey of (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is VEXVRGSQIGZIRD-LDTKGLONSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-11(2)25-13-3-4-15(19)14(7-13)18(20)16-8-17(22-10-21-16)23-6-5-12(24)9-23/h3-4,7-8,10-12,20,24H,5-6,9,19H2,1-2H3/b20-18-/t12-/m1/s1.
What are the key properties of (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol?
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 341.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 144694465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).