N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H30N4O5 — CID 24979934

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O5/c1-4-5-9-26-19(23)18(20(27)24-22(26)29)25(10-8-14(2)3)21(28)15-6-7-16-17(13-15)31-12-11-30-16/h6-7,13-14H,4-5,8-12,23H2,1-3H3,(H,24,27,29)
InChIKeySLBDAHSFCKYLMS-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.38
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 24979934) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID24979934
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O5/c1-4-5-9-26-19(23)18(20(27)24-22(26)29)25(10-8-14(2)3)21(28)15-6-7-16-17(13-15)31-12-11-30-16/h6-7,13-14H,4-5,8-12,23H2,1-3H3,(H,24,27,29)
InChIKeySLBDAHSFCKYLMS-UHFFFAOYSA-N
XLogP2.38
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 24979934) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is SLBDAHSFCKYLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-4-5-9-26-19(23)18(20(27)24-22(26)29)25(10-8-14(2)3)21(28)15-6-7-16-17(13-15)31-12-11-30-16/h6-7,13-14H,4-5,8-12,23H2,1-3H3,(H,24,27,29).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 24979934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).