4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde

C12H16ClN3O2 — CID 114098545

IUPAC4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCOCC2CC2)n1
InChIInChI=1S/C12H16ClN3O2/c1-8-15-11(13)10(6-17)12(16-8)14-4-5-18-7-9-2-3-9/h6,9H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyJOEJYBIDMJSKDN-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.09
Rot. Bonds7

About 4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 114098545) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID114098545
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCOCC2CC2)n1
InChIInChI=1S/C12H16ClN3O2/c1-8-15-11(13)10(6-17)12(16-8)14-4-5-18-7-9-2-3-9/h6,9H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyJOEJYBIDMJSKDN-UHFFFAOYSA-N
XLogP2.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.09
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-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde (CID 114098545) is 4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCOCC2CC2)n1.
What is the InChIKey of 4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is JOEJYBIDMJSKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-8-15-11(13)10(6-17)12(16-8)14-4-5-18-7-9-2-3-9/h6,9H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of 4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 269.73 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 114098545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).