N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide

C18H30N8O3S — CID 4841991

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)CCCSc2nnnn2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N8O3S/c1-5-6-9-25-15(19)14(16(28)20-17(25)29)26(11-12(2)3)13(27)8-7-10-30-18-21-22-23-24(18)4/h12H,5-11,19H2,1-4H3,(H,20,28,29)
InChIKeyMILDJALEVIQRMK-UHFFFAOYSA-N
MW438.56 g/mol
LogP1.00
Rot. Bonds11

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 4841991) has the molecular formula C18H30N8O3S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
PubChem CID4841991
Molecular FormulaC18H30N8O3S
Molecular Weight438.56 g/mol
Exact Mass438.22
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)CCCSc2nnnn2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N8O3S/c1-5-6-9-25-15(19)14(16(28)20-17(25)29)26(11-12(2)3)13(27)8-7-10-30-18-21-22-23-24(18)4/h12H,5-11,19H2,1-4H3,(H,20,28,29)
InChIKeyMILDJALEVIQRMK-UHFFFAOYSA-N
XLogP1.00
TPSA144.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-(2-methylpropyl)butanamide
CID 2393558
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)propanamide
CID 26200665
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide
CID 2421581
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-cyclopentyl-N-(2-methylpropyl)acetamide
CID 18084090
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-(2-methylpropyl)propanamide
CID 38909026
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(2-methylpropyl)acetamide
CID 16561916
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 26185451
6-amino-1-butyl-5-[methyl(2-methylpropyl)amino]pyrimidine-2,4-dione
CID 47281812
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3,5-dimethyl-N-(2-methylpropyl)benzamide
CID 8922762
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2650023
N-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 24687547

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide (CID 4841991) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide is CCCCn1c(N)c(N(CC(C)C)C(=O)CCCSc2nnnn2C)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is MILDJALEVIQRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8O3S/c1-5-6-9-25-15(19)14(16(28)20-17(25)29)26(11-12(2)3)13(27)8-7-10-30-18-21-22-23-24(18)4/h12H,5-11,19H2,1-4H3,(H,20,28,29).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 438.56 g/mol, XLogP of 1.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 4841991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).