2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol

C9H13N3O — CID 170495243

IUPAC2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol
SMILESCNCCC=Cc1ncc(O)cn1
InChIInChI=1S/C9H13N3O/c1-10-5-3-2-4-9-11-6-8(13)7-12-9/h2,4,6-7,10,13H,3,5H2,1H3
InChIKeyXLZOVDVGIYANSQ-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.80
Rot. Bonds4

About 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol

2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol (PubChem CID 170495243) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol
PubChem CID170495243
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol
SMILESCNCCC=Cc1ncc(O)cn1
InChIInChI=1S/C9H13N3O/c1-10-5-3-2-4-9-11-6-8(13)7-12-9/h2,4,6-7,10,13H,3,5H2,1H3
InChIKeyXLZOVDVGIYANSQ-UHFFFAOYSA-N
XLogP0.80
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methylamino)prop-1-enyl]pyrimidin-5-ol
CID 169473082
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
5-[4-(methylamino)but-1-enyl]pyrimidin-2-amine
CID 170495291
2-amino-5-[4-(methylamino)but-1-enyl]pyridin-3-ol
CID 170495435
tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)prop-2-enyl]carbamate
CID 169466944
[6-[4-(methylamino)but-1-enyl]-3-pyridinyl]methanol
CID 170495527
N-methyl-4-(6-methyl-3-pyridinyl)but-3-en-1-amine
CID 54149645
N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-en-1-amine
CID 170495205
5-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170495822
(E)-4-(5-methylpyrimidin-2-yl)but-3-en-1-ol
CID 134541607
4-chloro-3-[4-(methylamino)but-1-enyl]phenol
CID 170495346
6-methyl-5-[4-(methylamino)but-1-enyl]pyridin-3-amine
CID 170495405

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol?
The IUPAC name of 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol (CID 170495243) is 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol.
What is the SMILES notation for 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol?
The canonical SMILES for 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol is CNCCC=Cc1ncc(O)cn1.
What is the InChIKey of 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol?
The InChIKey is XLZOVDVGIYANSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-10-5-3-2-4-9-11-6-8(13)7-12-9/h2,4,6-7,10,13H,3,5H2,1H3.
What are the key properties of 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol?
2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol has a molecular weight of 179.22 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)but-1-enyl]pyrimidin-5-ol is sourced from PubChem (CID 170495243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).