4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde

C12H18ClN3O2 — CID 114137328

IUPAC4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde
SMILESCC(C)OCCCCNc1ncnc(Cl)c1C=O
InChIInChI=1S/C12H18ClN3O2/c1-9(2)18-6-4-3-5-14-12-10(7-17)11(13)15-8-16-12/h7-9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyMLLVBKWWQFLUKM-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.56
Rot. Bonds8

About 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde (PubChem CID 114137328) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde
PubChem CID114137328
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde
SMILESCC(C)OCCCCNc1ncnc(Cl)c1C=O
InChIInChI=1S/C12H18ClN3O2/c1-9(2)18-6-4-3-5-14-12-10(7-17)11(13)15-8-16-12/h7-9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyMLLVBKWWQFLUKM-UHFFFAOYSA-N
XLogP2.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.56
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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Related Compounds

4-chloro-6-(pentylamino)pyrimidine-5-carbaldehyde
CID 66368178
6-chloro-5-ethyl-N-(4-propan-2-yloxybutyl)pyrimidin-4-amine
CID 106013674
4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde
CID 66366743
3-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
CID 113410948
5-methyl-4-N-(4-propan-2-yloxybutyl)-6-N-propylpyrimidine-4,6-diamine
CID 106014837
4-chloro-6-[(4-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
CID 66366550
5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine
CID 106014624
N-butan-2-yl-3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propanamide
CID 66369006
2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide
CID 114175883
4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 66368177
3,5-dichloro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
CID 114137188
4-chloro-6-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 79756018

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde (CID 114137328) is 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde is CC(C)OCCCCNc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde?
The InChIKey is MLLVBKWWQFLUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-9(2)18-6-4-3-5-14-12-10(7-17)11(13)15-8-16-12/h7-9H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde has a molecular weight of 271.75 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114137328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).