[(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium

C18H22N5O+ — CID 144697186

IUPAC[(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium
SMILESC=C(C)Oc1ccc(N)c(C(=[NH2+])c2cc(N3CCCC3)ncn2)c1
InChIInChI=1S/C18H21N5O/c1-12(2)24-13-5-6-15(19)14(9-13)18(20)16-10-17(22-11-21-16)23-7-3-4-8-23/h5-6,9-11,20H,1,3-4,7-8,19H2,2H3/p+1
InChIKeyHSUNWBVDVQQYNW-UHFFFAOYSA-O
MW324.41 g/mol
LogP1.17
Rot. Bonds5

About [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium

[(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium (PubChem CID 144697186) has the molecular formula C18H22N5O+ and a molecular weight of 324.41 g/mol. Its IUPAC name is [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium.

Molecular Properties

Compound Name[(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium
PubChem CID144697186
Molecular FormulaC18H22N5O+
Molecular Weight324.41 g/mol
Exact Mass324.18
IUPAC Name[(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium
SMILESC=C(C)Oc1ccc(N)c(C(=[NH2+])c2cc(N3CCCC3)ncn2)c1
InChIInChI=1S/C18H21N5O/c1-12(2)24-13-5-6-15(19)14(9-13)18(20)16-10-17(22-11-21-16)23-7-3-4-8-23/h5-6,9-11,20H,1,3-4,7-8,19H2,2H3/p+1
InChIKeyHSUNWBVDVQQYNW-UHFFFAOYSA-O
XLogP1.17
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
[[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium
CID 144697434
[[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium
CID 144697394
6-pyrrolidin-1-ylpyrimidine-4-carbothioamide
CID 130551236
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline
CID 123983506
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352856
(4-methylpiperazin-1-yl)-(6-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109341569

Frequently Asked Questions

What is the IUPAC name of [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium?
The IUPAC name of [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium (CID 144697186) is [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium.
What is the SMILES notation for [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium?
The canonical SMILES for [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium is C=C(C)Oc1ccc(N)c(C(=[NH2+])c2cc(N3CCCC3)ncn2)c1.
What is the InChIKey of [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium?
The InChIKey is HSUNWBVDVQQYNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O/c1-12(2)24-13-5-6-15(19)14(9-13)18(20)16-10-17(22-11-21-16)23-7-3-4-8-23/h5-6,9-11,20H,1,3-4,7-8,19H2,2H3/p+1.
What are the key properties of [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium?
[(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium has a molecular weight of 324.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium is sourced from PubChem (CID 144697186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).