3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione

C22H36N6O4 — CID 13161715

IUPAC3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(NCCCCCCCCCCCCNc2cc(=O)n(C)c(=O)[nH]2)[nH]c1=O
InChIInChI=1S/C22H36N6O4/c1-27-19(29)15-17(25-21(27)31)23-13-11-9-7-5-3-4-6-8-10-12-14-24-18-16-20(30)28(2)22(32)26-18/h15-16,23-24H,3-14H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyQWYULVALAUOTIP-UHFFFAOYSA-N
MW448.57 g/mol
LogP1.89
Rot. Bonds15

About 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione

3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione (PubChem CID 13161715) has the molecular formula C22H36N6O4 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione
PubChem CID13161715
Molecular FormulaC22H36N6O4
Molecular Weight448.57 g/mol
Exact Mass448.28
IUPAC Name3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(NCCCCCCCCCCCCNc2cc(=O)n(C)c(=O)[nH]2)[nH]c1=O
InChIInChI=1S/C22H36N6O4/c1-27-19(29)15-17(25-21(27)31)23-13-11-9-7-5-3-4-6-8-10-12-14-24-18-16-20(30)28(2)22(32)26-18/h15-16,23-24H,3-14H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyQWYULVALAUOTIP-UHFFFAOYSA-N
XLogP1.89
TPSA133.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione (CID 13161715) is 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(NCCCCCCCCCCCCNc2cc(=O)n(C)c(=O)[nH]2)[nH]c1=O.
What is the InChIKey of 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione?
The InChIKey is QWYULVALAUOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O4/c1-27-19(29)15-17(25-21(27)31)23-13-11-9-7-5-3-4-6-8-10-12-14-24-18-16-20(30)28(2)22(32)26-18/h15-16,23-24H,3-14H2,1-2H3,(H,25,31)(H,26,32).
What are the key properties of 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione?
3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione has a molecular weight of 448.57 g/mol, XLogP of 1.89, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 13161715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).