3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide

C11H18ClN5O — CID 136971703

IUPAC3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN5O/c1-7(2)5-17(4-3-8(13)14)10-9(12)11(18)16-6-15-10/h6-7H,3-5H2,1-2H3,(H3,13,14)(H,15,16,18)
InChIKeyCIJRAUVAHMBFBU-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.21
Rot. Bonds6

About 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide (PubChem CID 136971703) has the molecular formula C11H18ClN5O and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide
PubChem CID136971703
Molecular FormulaC11H18ClN5O
Molecular Weight271.75 g/mol
Exact Mass271.12
IUPAC Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN5O/c1-7(2)5-17(4-3-8(13)14)10-9(12)11(18)16-6-15-10/h6-7H,3-5H2,1-2H3,(H3,13,14)(H,15,16,18)
InChIKeyCIJRAUVAHMBFBU-UHFFFAOYSA-N
XLogP1.21
TPSA98.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide?
The IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide (CID 136971703) is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide.
What is the SMILES notation for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide?
The canonical SMILES for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC(C)C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide?
The InChIKey is CIJRAUVAHMBFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O/c1-7(2)5-17(4-3-8(13)14)10-9(12)11(18)16-6-15-10/h6-7H,3-5H2,1-2H3,(H3,13,14)(H,15,16,18).
What are the key properties of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide?
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide has a molecular weight of 271.75 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methylpropyl)amino]propanimidamide is sourced from PubChem (CID 136971703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).