1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

C18H29N7O3 — CID 100670632

IUPAC1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESCCCCNc1cc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc(N)n1
InChIInChI=1S/C18H29N7O3/c1-2-3-4-20-14-13-15(22-18(19)21-14)23-5-7-24(8-6-23)16(26)17(27)25-9-11-28-12-10-25/h13H,2-12H2,1H3,(H3,19,20,21,22)
InChIKeyWSHVCPDZTRZDTK-UHFFFAOYSA-N
MW391.48 g/mol
LogP-0.22
Rot. Bonds5

About 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 100670632) has the molecular formula C18H29N7O3 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID100670632
Molecular FormulaC18H29N7O3
Molecular Weight391.48 g/mol
Exact Mass391.23
IUPAC Name1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESCCCCNc1cc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc(N)n1
InChIInChI=1S/C18H29N7O3/c1-2-3-4-20-14-13-15(22-18(19)21-14)23-5-7-24(8-6-23)16(26)17(27)25-9-11-28-12-10-25/h13H,2-12H2,1H3,(H3,19,20,21,22)
InChIKeyWSHVCPDZTRZDTK-UHFFFAOYSA-N
XLogP-0.22
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (CID 100670632) is 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is CCCCNc1cc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc(N)n1.
What is the InChIKey of 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is WSHVCPDZTRZDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O3/c1-2-3-4-20-14-13-15(22-18(19)21-14)23-5-7-24(8-6-23)16(26)17(27)25-9-11-28-12-10-25/h13H,2-12H2,1H3,(H3,19,20,21,22).
What are the key properties of 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 391.48 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 100670632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).