[4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid

C10H14ClN3O2 — CID 175178856

IUPAC[4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid
SMILESCC(C)(CCc1cc(Cl)ncn1)NC(=O)O
InChIInChI=1S/C10H14ClN3O2/c1-10(2,14-9(15)16)4-3-7-5-8(11)13-6-12-7/h5-6,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyDTLJLWIYGAYXOI-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.11
Rot. Bonds4

About [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid

[4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid (PubChem CID 175178856) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid
PubChem CID175178856
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name[4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid
SMILESCC(C)(CCc1cc(Cl)ncn1)NC(=O)O
InChIInChI=1S/C10H14ClN3O2/c1-10(2,14-9(15)16)4-3-7-5-8(11)13-6-12-7/h5-6,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyDTLJLWIYGAYXOI-UHFFFAOYSA-N
XLogP2.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid?
The IUPAC name of [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid (CID 175178856) is [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid is CC(C)(CCc1cc(Cl)ncn1)NC(=O)O.
What is the InChIKey of [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid?
The InChIKey is DTLJLWIYGAYXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-10(2,14-9(15)16)4-3-7-5-8(11)13-6-12-7/h5-6,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid?
[4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid has a molecular weight of 243.69 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloropyrimidin-4-yl)-2-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 175178856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).