6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C19H28N6O2 — CID 19011792

IUPAC6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCNc3ccc(N)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H28N6O2/c1-22-17(14-18(26)23(2)19(22)27)25-12-10-24(11-13-25)9-3-8-21-16-6-4-15(20)5-7-16/h4-7,14,21H,3,8-13,20H2,1-2H3
InChIKeyURWXFPAUIJQHPB-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.29
Rot. Bonds6

About 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 19011792) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID19011792
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCNc3ccc(N)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H28N6O2/c1-22-17(14-18(26)23(2)19(22)27)25-12-10-24(11-13-25)9-3-8-21-16-6-4-15(20)5-7-16/h4-7,14,21H,3,8-13,20H2,1-2H3
InChIKeyURWXFPAUIJQHPB-UHFFFAOYSA-N
XLogP0.29
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 19011792) is 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N2CCN(CCCNc3ccc(N)cc3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is URWXFPAUIJQHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-22-17(14-18(26)23(2)19(22)27)25-12-10-24(11-13-25)9-3-8-21-16-6-4-15(20)5-7-16/h4-7,14,21H,3,8-13,20H2,1-2H3.
What are the key properties of 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 372.47 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 19011792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).