N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide

C25H37N5O4 — CID 2998952

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide
SMILESC=CCOc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H37N5O4/c1-7-12-34-20-10-8-19(9-11-20)15-28(6)16-21(31)29(13-17(2)3)22-23(26)30(14-18(4)5)25(33)27-24(22)32/h7-11,17-18H,1,12-16,26H2,2-6H3,(H,27,32,33)
InChIKeyFAMIJKFDQWZMOK-UHFFFAOYSA-N
MW471.60 g/mol
LogP2.46
Rot. Bonds12

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide (PubChem CID 2998952) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide
PubChem CID2998952
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide
SMILESC=CCOc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H37N5O4/c1-7-12-34-20-10-8-19(9-11-20)15-28(6)16-21(31)29(13-17(2)3)22-23(26)30(14-18(4)5)25(33)27-24(22)32/h7-11,17-18H,1,12-16,26H2,2-6H3,(H,27,32,33)
InChIKeyFAMIJKFDQWZMOK-UHFFFAOYSA-N
XLogP2.46
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide (CID 2998952) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide is C=CCOc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide?
The InChIKey is FAMIJKFDQWZMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-7-12-34-20-10-8-19(9-11-20)15-28(6)16-21(31)29(13-17(2)3)22-23(26)30(14-18(4)5)25(33)27-24(22)32/h7-11,17-18H,1,12-16,26H2,2-6H3,(H,27,32,33).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide has a molecular weight of 471.60 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2998952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).