6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C12H21N5O2 — CID 2826364

IUPAC6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)CN(CCCCN)CN2
InChIInChI=1S/C12H21N5O2/c1-15-10-9(11(18)16(2)12(15)19)7-17(8-14-10)6-4-3-5-13/h14H,3-8,13H2,1-2H3
InChIKeyFBBRTOODQMWGDP-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.99
Rot. Bonds4

About 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2826364) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2826364
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)CN(CCCCN)CN2
InChIInChI=1S/C12H21N5O2/c1-15-10-9(11(18)16(2)12(15)19)7-17(8-14-10)6-4-3-5-13/h14H,3-8,13H2,1-2H3
InChIKeyFBBRTOODQMWGDP-UHFFFAOYSA-N
XLogP-0.99
TPSA85.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2826364) is 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)CN(CCCCN)CN2.
What is the InChIKey of 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is FBBRTOODQMWGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-15-10-9(11(18)16(2)12(15)19)7-17(8-14-10)6-4-3-5-13/h14H,3-8,13H2,1-2H3.
What are the key properties of 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 267.33 g/mol, XLogP of -0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2826364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).