6-chloro-4-N-dodecylpyrimidine-2,4-diamine

C16H29ClN4 — CID 15428977

IUPAC6-chloro-4-N-dodecylpyrimidine-2,4-diamine
SMILESCCCCCCCCCCCCNc1cc(Cl)nc(N)n1
InChIInChI=1S/C16H29ClN4/c1-2-3-4-5-6-7-8-9-10-11-12-19-15-13-14(17)20-16(18)21-15/h13H,2-12H2,1H3,(H3,18,19,20,21)
InChIKeyKNKLBKAKFCPFBA-UHFFFAOYSA-N
MW312.89 g/mol
LogP5.05
Rot. Bonds12

About 6-chloro-4-N-dodecylpyrimidine-2,4-diamine

6-chloro-4-N-dodecylpyrimidine-2,4-diamine (PubChem CID 15428977) has the molecular formula C16H29ClN4 and a molecular weight of 312.89 g/mol. Its IUPAC name is 6-chloro-4-N-dodecylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-dodecylpyrimidine-2,4-diamine
PubChem CID15428977
Molecular FormulaC16H29ClN4
Molecular Weight312.89 g/mol
Exact Mass312.21
IUPAC Name6-chloro-4-N-dodecylpyrimidine-2,4-diamine
SMILESCCCCCCCCCCCCNc1cc(Cl)nc(N)n1
InChIInChI=1S/C16H29ClN4/c1-2-3-4-5-6-7-8-9-10-11-12-19-15-13-14(17)20-16(18)21-15/h13H,2-12H2,1H3,(H3,18,19,20,21)
InChIKeyKNKLBKAKFCPFBA-UHFFFAOYSA-N
XLogP5.05
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.89
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-dodecylpyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-dodecylpyrimidine-2,4-diamine (CID 15428977) is 6-chloro-4-N-dodecylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-dodecylpyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-dodecylpyrimidine-2,4-diamine is CCCCCCCCCCCCNc1cc(Cl)nc(N)n1.
What is the InChIKey of 6-chloro-4-N-dodecylpyrimidine-2,4-diamine?
The InChIKey is KNKLBKAKFCPFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN4/c1-2-3-4-5-6-7-8-9-10-11-12-19-15-13-14(17)20-16(18)21-15/h13H,2-12H2,1H3,(H3,18,19,20,21).
What are the key properties of 6-chloro-4-N-dodecylpyrimidine-2,4-diamine?
6-chloro-4-N-dodecylpyrimidine-2,4-diamine has a molecular weight of 312.89 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-dodecylpyrimidine-2,4-diamine is sourced from PubChem (CID 15428977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).