N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine

C18H24N4O2S — CID 70767133

IUPACN-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine
SMILESCCN(Cc1cnc(NCc2ccccc2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O2S/c1-2-22(17-8-9-25(23,24)14-17)13-16-11-20-18(21-12-16)19-10-15-6-4-3-5-7-15/h3-7,11-12,17H,2,8-10,13-14H2,1H3,(H,19,20,21)
InChIKeyRPKYAKWBILZCOP-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.10
Rot. Bonds7

About N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine

N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine (PubChem CID 70767133) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine
PubChem CID70767133
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine
SMILESCCN(Cc1cnc(NCc2ccccc2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O2S/c1-2-22(17-8-9-25(23,24)14-17)13-16-11-20-18(21-12-16)19-10-15-6-4-3-5-7-15/h3-7,11-12,17H,2,8-10,13-14H2,1H3,(H,19,20,21)
InChIKeyRPKYAKWBILZCOP-UHFFFAOYSA-N
XLogP2.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine (CID 70767133) is N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine is CCN(Cc1cnc(NCc2ccccc2)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine?
The InChIKey is RPKYAKWBILZCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-2-22(17-8-9-25(23,24)14-17)13-16-11-20-18(21-12-16)19-10-15-6-4-3-5-7-15/h3-7,11-12,17H,2,8-10,13-14H2,1H3,(H,19,20,21).
What are the key properties of N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine?
N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine has a molecular weight of 360.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]pyrimidin-2-amine is sourced from PubChem (CID 70767133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).