2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide

C18H27ClN6O2 — CID 70462051

IUPAC2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide
SMILESCCCCCCOc1ncnc(N(C)C)c1N(Cn1cccn1)C(=O)CCl
InChIInChI=1S/C18H27ClN6O2/c1-4-5-6-7-11-27-18-16(17(23(2)3)20-13-21-18)25(15(26)12-19)14-24-10-8-9-22-24/h8-10,13H,4-7,11-12,14H2,1-3H3
InChIKeyVAMLDSGQAQKJMA-UHFFFAOYSA-N
MW394.91 g/mol
LogP2.93
Rot. Bonds11

About 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide

2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide (PubChem CID 70462051) has the molecular formula C18H27ClN6O2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide
PubChem CID70462051
Molecular FormulaC18H27ClN6O2
Molecular Weight394.91 g/mol
Exact Mass394.19
IUPAC Name2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide
SMILESCCCCCCOc1ncnc(N(C)C)c1N(Cn1cccn1)C(=O)CCl
InChIInChI=1S/C18H27ClN6O2/c1-4-5-6-7-11-27-18-16(17(23(2)3)20-13-21-18)25(15(26)12-19)14-24-10-8-9-22-24/h8-10,13H,4-7,11-12,14H2,1-3H3
InChIKeyVAMLDSGQAQKJMA-UHFFFAOYSA-N
XLogP2.93
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide?
The IUPAC name of 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide (CID 70462051) is 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide.
What is the SMILES notation for 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide?
The canonical SMILES for 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide is CCCCCCOc1ncnc(N(C)C)c1N(Cn1cccn1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide?
The InChIKey is VAMLDSGQAQKJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O2/c1-4-5-6-7-11-27-18-16(17(23(2)3)20-13-21-18)25(15(26)12-19)14-24-10-8-9-22-24/h8-10,13H,4-7,11-12,14H2,1-3H3.
What are the key properties of 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide?
2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide has a molecular weight of 394.91 g/mol, XLogP of 2.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(dimethylamino)-6-hexoxypyrimidin-5-yl]-N-(pyrazol-1-ylmethyl)acetamide is sourced from PubChem (CID 70462051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).