4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one

C14H21ClN6O — CID 157311097

IUPAC4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)c1cc(Cl)nc(N)n1.[H]/N=C1\N=C(C(C)C)CC(=O)N1
InChIInChI=1S/C7H10ClN3.C7H11N3O/c1-4(2)5-3-6(8)11-7(9)10-5;1-4(2)5-3-6(11)10-7(8)9-5/h3-4H,1-2H3,(H2,9,10,11);4H,3H2,1-2H3,(H2,8,10,11)
InChIKeyBDAXULGZHSDWJU-UHFFFAOYSA-N
MW324.82 g/mol
LogP2.37
Rot. Bonds2

About 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one

4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one (PubChem CID 157311097) has the molecular formula C14H21ClN6O and a molecular weight of 324.82 g/mol. Its IUPAC name is 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one
PubChem CID157311097
Molecular FormulaC14H21ClN6O
Molecular Weight324.82 g/mol
Exact Mass324.15
IUPAC Name4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)c1cc(Cl)nc(N)n1.[H]/N=C1\N=C(C(C)C)CC(=O)N1
InChIInChI=1S/C7H10ClN3.C7H11N3O/c1-4(2)5-3-6(8)11-7(9)10-5;1-4(2)5-3-6(11)10-7(8)9-5/h3-4H,1-2H3,(H2,9,10,11);4H,3H2,1-2H3,(H2,8,10,11)
InChIKeyBDAXULGZHSDWJU-UHFFFAOYSA-N
XLogP2.37
TPSA117.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one?
The IUPAC name of 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one (CID 157311097) is 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one.
What is the SMILES notation for 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one?
The canonical SMILES for 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one is CC(C)c1cc(Cl)nc(N)n1.[H]/N=C1\N=C(C(C)C)CC(=O)N1.
What is the InChIKey of 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one?
The InChIKey is BDAXULGZHSDWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3.C7H11N3O/c1-4(2)5-3-6(8)11-7(9)10-5;1-4(2)5-3-6(11)10-7(8)9-5/h3-4H,1-2H3,(H2,9,10,11);4H,3H2,1-2H3,(H2,8,10,11).
What are the key properties of 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one?
4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one has a molecular weight of 324.82 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-propan-2-ylpyrimidin-2-amine;2-imino-6-propan-2-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 157311097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).