4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine

C9H10ClN3 — CID 158429423

IUPAC4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine
SMILES[C-]#[N+]c1c(Cl)nc(C)nc1C(C)C
InChIInChI=1S/C9H10ClN3/c1-5(2)7-8(11-4)9(10)13-6(3)12-7/h5H,1-3H3
InChIKeyUUWQOIBXRRRKMA-UHFFFAOYSA-N
MW195.65 g/mol
LogP3.11
Rot. Bonds1

About 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine

4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine (PubChem CID 158429423) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine
PubChem CID158429423
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine
SMILES[C-]#[N+]c1c(Cl)nc(C)nc1C(C)C
InChIInChI=1S/C9H10ClN3/c1-5(2)7-8(11-4)9(10)13-6(3)12-7/h5H,1-3H3
InChIKeyUUWQOIBXRRRKMA-UHFFFAOYSA-N
XLogP3.11
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-chloro-2-methyl-6-propan-2-ylpyrimidine
CID 24903878
5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine
CID 59096538
5-chloro-3-methyl-6-propan-2-yl-1,2,4-triazine
CID 116823297
5-chloro-2-methyl-4-propan-2-ylpyrimidine
CID 147054546
1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine
CID 20736281
(2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid
CID 53441714
ethane;2-methyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 176927423
2-methyl-4,5-di(propan-2-yl)pyrimidine
CID 59058770
4-amino-6-chloro-2-methylpyrimidine-5-thiol
CID 22244049
2,5-dimethyl-4-propan-2-ylpyrimidine
CID 58806234
2-isocyano-3-propan-2-ylpyrazine
CID 59589268
4-chloro-5-(2-chloroethyl)-2,6-dimethylpyrimidine
CID 94077114

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine (CID 158429423) is 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine is [C-]#[N+]c1c(Cl)nc(C)nc1C(C)C.
What is the InChIKey of 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine?
The InChIKey is UUWQOIBXRRRKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3/c1-5(2)7-8(11-4)9(10)13-6(3)12-7/h5H,1-3H3.
What are the key properties of 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine?
4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine has a molecular weight of 195.65 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine is sourced from PubChem (CID 158429423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).