N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C26H37N5O3S — CID 16544483

IUPACN-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCC(NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H37N5O3S/c1-14(26-10-15-7-16(11-26)9-17(8-15)12-26)27-18(32)13-35-21-19-20(28-23(29-21)25(2,3)4)30(5)24(34)31(6)22(19)33/h14-17H,7-13H2,1-6H3,(H,27,32)
InChIKeyCBOIETJPKACCMI-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.14
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 16544483) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID16544483
Molecular FormulaC26H37N5O3S
Molecular Weight499.68 g/mol
Exact Mass499.26
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCC(NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H37N5O3S/c1-14(26-10-15-7-16(11-26)9-17(8-15)12-26)27-18(32)13-35-21-19-20(28-23(29-21)25(2,3)4)30(5)24(34)31(6)22(19)33/h14-17H,7-13H2,1-6H3,(H,27,32)
InChIKeyCBOIETJPKACCMI-UHFFFAOYSA-N
XLogP3.14
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 16544483) is N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is CC(NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is CBOIETJPKACCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3S/c1-14(26-10-15-7-16(11-26)9-17(8-15)12-26)27-18(32)13-35-21-19-20(28-23(29-21)25(2,3)4)30(5)24(34)31(6)22(19)33/h14-17H,7-13H2,1-6H3,(H,27,32).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 499.68 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 16544483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).