N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide

C23H33N5O4 — CID 36669953

IUPACN-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O4/c1-14(2)12-27(19-20(24)28(13-15(3)4)23(32)26-22(19)31)18(29)10-11-25-21(30)17-9-7-6-8-16(17)5/h6-9,14-15H,10-13,24H2,1-5H3,(H,25,30)(H,26,31,32)
InChIKeyPWZZDNWWSUHRHE-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.89
Rot. Bonds9

About N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide

N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide (PubChem CID 36669953) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide
PubChem CID36669953
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC NameN-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O4/c1-14(2)12-27(19-20(24)28(13-15(3)4)23(32)26-22(19)31)18(29)10-11-25-21(30)17-9-7-6-8-16(17)5/h6-9,14-15H,10-13,24H2,1-5H3,(H,25,30)(H,26,31,32)
InChIKeyPWZZDNWWSUHRHE-UHFFFAOYSA-N
XLogP1.89
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide (CID 36669953) is N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide?
The InChIKey is PWZZDNWWSUHRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-14(2)12-27(19-20(24)28(13-15(3)4)23(32)26-22(19)31)18(29)10-11-25-21(30)17-9-7-6-8-16(17)5/h6-9,14-15H,10-13,24H2,1-5H3,(H,25,30)(H,26,31,32).
What are the key properties of N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide?
N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide has a molecular weight of 443.55 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 36669953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).