4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde

C11H17ClN4O — CID 66366743

IUPAC4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde
SMILESCN(C)CCCCNc1ncnc(Cl)c1C=O
InChIInChI=1S/C11H17ClN4O/c1-16(2)6-4-3-5-13-11-9(7-17)10(12)14-8-15-11/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyRGQYIRLSDWELQS-UHFFFAOYSA-N
MW256.74 g/mol
LogP1.70
Rot. Bonds7

About 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde

4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde (PubChem CID 66366743) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde
PubChem CID66366743
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde
SMILESCN(C)CCCCNc1ncnc(Cl)c1C=O
InChIInChI=1S/C11H17ClN4O/c1-16(2)6-4-3-5-13-11-9(7-17)10(12)14-8-15-11/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyRGQYIRLSDWELQS-UHFFFAOYSA-N
XLogP1.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde (CID 66366743) is 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde is CN(C)CCCCNc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde?
The InChIKey is RGQYIRLSDWELQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-16(2)6-4-3-5-13-11-9(7-17)10(12)14-8-15-11/h7-8H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde has a molecular weight of 256.74 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).