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

C18H23N5O3 — CID 144697096

IUPAC(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2CC[C@@H](O)C2)ncn1)c1cc(OCCOC)ccc1N
InChIInChI=1S/C18H23N5O3/c1-25-6-7-26-13-2-3-15(19)14(8-13)18(20)16-9-17(22-11-21-16)23-5-4-12(24)10-23/h2-3,8-9,11-12,20,24H,4-7,10,19H2,1H3/b20-18-/t12-/m1/s1
InChIKeyNQTGEPGWNYKCIN-LDTKGLONSA-N
MW357.41 g/mol
LogP1.07
Rot. Bonds7

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

(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 144697096) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID144697096
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2CC[C@@H](O)C2)ncn1)c1cc(OCCOC)ccc1N
InChIInChI=1S/C18H23N5O3/c1-25-6-7-26-13-2-3-15(19)14(8-13)18(20)16-9-17(22-11-21-16)23-5-4-12(24)10-23/h2-3,8-9,11-12,20,24H,4-7,10,19H2,1H3/b20-18-/t12-/m1/s1
InChIKeyNQTGEPGWNYKCIN-LDTKGLONSA-N
XLogP1.07
TPSA117.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 130372429
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
CID 144694870
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414241
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
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
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123882125
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol (CID 144697096) is (3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol is [H]/N=C(\c1cc(N2CC[C@@H](O)C2)ncn1)c1cc(OCCOC)ccc1N.
What is the InChIKey of (3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is NQTGEPGWNYKCIN-LDTKGLONSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-25-6-7-26-13-2-3-15(19)14(8-13)18(20)16-9-17(22-11-21-16)23-5-4-12(24)10-23/h2-3,8-9,11-12,20,24H,4-7,10,19H2,1H3/b20-18-/t12-/m1/s1.
What are the key properties of (3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol?
(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 357.41 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 144697096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).